(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide

C19H25ClN4O2 — CID 171539960

IUPAC(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCCCC1
InChIInChI=1S/C19H25ClN4O2/c20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12/h4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26)/b18-15+,21-11+/t16-/m0/s1
InChIKeyUQKBONAUOJOCLO-PECWHMSZSA-N
MW376.89 g/mol
LogP2.82
Rot. Bonds7

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]-3-cyclohexyl-2-methanimidoylprop-2-enamide (PubChem CID 171539960) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide
PubChem CID171539960
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name(E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide
SMILES[H]/N=C/C(C(=O)N[C@@H](CC(N)=O)c1cccc(Cl)c1)=C(\N)C1CCCCC1
InChIInChI=1S/C19H25ClN4O2/c20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12/h4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26)/b18-15+,21-11+/t16-/m0/s1
InChIKeyUQKBONAUOJOCLO-PECWHMSZSA-N
XLogP2.82
TPSA122.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
2-amino-N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-methylpentanamide;hydrochloride
CID 119820004
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-(aminomethyl)oxane-4-carboxamide
CID 120937167
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-4-methoxypiperidine-4-carboxamide
CID 119820003
(2R)-2-(3-chlorophenyl)butanediamide
CID 94675074
(3S)-3-(3-chlorophenyl)-3-phenylpropanamide
CID 125467279

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?
The IUPAC name of (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide (CID 171539960) is (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-cyclohexyl-2-methanimidoylprop-2-enamide is [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?
The InChIKey is UQKBONAUOJOCLO-PECWHMSZSA-N. The full InChI is InChI=1S/C19H25ClN4O2/c20-14-8-4-7-13(9-14)16(10-17(22)25)24-19(26)15(11-21)18(23)12-5-2-1-3-6-12/h4,7-9,11-12,16,21H,1-3,5-6,10,23H2,(H2,22,25)(H,24,26)/b18-15+,21-11+/t16-/m0/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]-3-cyclohexyl-2-methanimidoylprop-2-enamide has a molecular weight of 376.89 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 171539960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).