(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane

C41H58Cl2N8O4 — CID 171539959

IUPAC(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane
SMILESCC.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCC(C)CC1.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCCCC1
InChIInChI=1S/C20H27ClN4O2.C19H25ClN4O2.C2H6/c1-12-5-7-13(8-6-12)19(24)16(11-22)20(27)25-17(10-18(23)26)14-3-2-4-15(21)9-14;20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12;1-2/h2-4,9,11-13,17,22H,5-8,10,24H2,1H3,(H2,23,26)(H,25,27);4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26);1-2H3/b19-16+,22-11+;18-15+,21-11+;/t12?,13?,17-;16-;/m00./s1
InChIKeyUWLOWQWYVJSZMC-ZTJXQKAESA-N
MW797.87 g/mol
LogP6.90
Rot. Bonds14

About (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane

(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane (PubChem CID 171539959) has the molecular formula C41H58Cl2N8O4 and a molecular weight of 797.87 g/mol. Its IUPAC name is (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane
PubChem CID171539959
Molecular FormulaC41H58Cl2N8O4
Molecular Weight797.87 g/mol
Exact Mass796.40
IUPAC Name(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane
SMILESCC.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCC(C)CC1.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCCCC1
InChIInChI=1S/C20H27ClN4O2.C19H25ClN4O2.C2H6/c1-12-5-7-13(8-6-12)19(24)16(11-22)20(27)25-17(10-18(23)26)14-3-2-4-15(21)9-14;20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12;1-2/h2-4,9,11-13,17,22H,5-8,10,24H2,1H3,(H2,23,26)(H,25,27);4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26);1-2H3/b19-16+,22-11+;18-15+,21-11+;/t12?,13?,17-;16-;/m00./s1
InChIKeyUWLOWQWYVJSZMC-ZTJXQKAESA-N
XLogP6.90
TPSA244.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 56.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane with MolForge

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Related Compounds

(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide
CID 171539960
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119344303
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928
(2S)-2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3,3-dimethylbutanamide;hydrochloride
CID 119819992
2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-methylpentanamide;hydrochloride
CID 119820004
N-[1-(3-chlorophenyl)-3-(3-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 110676816
3-[1-(3-chlorophenyl)propylamino]cyclohexane-1-carboxylic acid
CID 65066383
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-methoxypiperidine-4-carboxamide
CID 119820003
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
N-[2-[1-(3-chlorophenyl)propylamino]ethyl]cyclopropanecarboxamide
CID 115667883

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane?
The IUPAC name of (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane (CID 171539959) is (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane.
What is the SMILES notation for (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane?
The canonical SMILES for (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane is CC.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCC(C)CC1.[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCCCC1.
What is the InChIKey of (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane?
The InChIKey is UWLOWQWYVJSZMC-ZTJXQKAESA-N. The full InChI is InChI=1S/C20H27ClN4O2.C19H25ClN4O2.C2H6/c1-12-5-7-13(8-6-12)19(24)16(11-22)20(27)25-17(10-18(23)26)14-3-2-4-15(21)9-14;20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12;1-2/h2-4,9,11-13,17,22H,5-8,10,24H2,1H3,(H2,23,26)(H,25,27);4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26);1-2H3/b19-16+,22-11+;18-15+,21-11+;/t12?,13?,17-;16-;/m00./s1.
What are the key properties of (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane?
(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane has a molecular weight of 797.87 g/mol, XLogP of 6.90, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide;(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-2-methanimidoyl-3-(4-methylcyclohexyl)prop-2-enamide;ethane is sourced from PubChem (CID 171539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).