3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide

C23H31ClN6O — CID 123323691

IUPAC3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide
SMILESCC(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(CC#N)C1)C1CC1
InChIInChI=1S/C23H31ClN6O/c1-14(15-2-3-15)29-19-8-9-21(16(12-19)10-11-25)28-13-20(23(27)31)22(26)30-18-6-4-17(24)5-7-18/h4-7,13-16,19-21,29H,2-3,8-10,12H2,1H3,(H2,26,30)(H2,27,31)/b28-13+
InChIKeyVUCWXAJCJCSHPD-XODNFHPESA-N
MW443.00 g/mol
LogP3.34
Rot. Bonds9

About 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide

3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide (PubChem CID 123323691) has the molecular formula C23H31ClN6O and a molecular weight of 443.00 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide
PubChem CID123323691
Molecular FormulaC23H31ClN6O
Molecular Weight443.00 g/mol
Exact Mass442.22
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide
SMILESCC(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(CC#N)C1)C1CC1
InChIInChI=1S/C23H31ClN6O/c1-14(15-2-3-15)29-19-8-9-21(16(12-19)10-11-25)28-13-20(23(27)31)22(26)30-18-6-4-17(24)5-7-18/h4-7,13-16,19-21,29H,2-3,8-10,12H2,1H3,(H2,26,30)(H2,27,31)/b28-13+
InChIKeyVUCWXAJCJCSHPD-XODNFHPESA-N
XLogP3.34
TPSA129.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5S)-2-[3-(4-chloro-3-fluorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-(dimethylamino)cyclohexane-1-carbonitrile
CID 138403505
(1S,2S,5S)-2-[3-(4-chlorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile
CID 138403502
(1S,2S,5R)-2-[3-(4-chlorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile
CID 138403500
(1R,2R,5R)-2-[3-(4-chlorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile
CID 138403503
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]prop-2-enamide
CID 137176711
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176768
(E)-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176771
(E)-3-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-2-[N'-(4-chloro-3-fluorophenyl)carbamimidoyl]prop-2-enamide
CID 137176803
N'-(4-chloro-3-fluorophenyl)-4-[[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282204
(E)-3-[[(1S,2S,4R)-2-(2H-azirin-3-yl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]cyclohexyl]amino]-2-[N'-(4-chlorophenyl)carbamimidoyl]prop-2-enamide
CID 144556278
(1R,2R,5S)-2-[3-(4-chlorophenyl)imino-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile
CID 138403501
3-Amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide
CID 123174216

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide (CID 123323691) is 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide is CC(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(CC#N)C1)C1CC1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide?
The InChIKey is VUCWXAJCJCSHPD-XODNFHPESA-N. The full InChI is InChI=1S/C23H31ClN6O/c1-14(15-2-3-15)29-19-8-9-21(16(12-19)10-11-25)28-13-20(23(27)31)22(26)30-18-6-4-17(24)5-7-18/h4-7,13-16,19-21,29H,2-3,8-10,12H2,1H3,(H2,26,30)(H2,27,31)/b28-13+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide?
3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide has a molecular weight of 443.00 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide is sourced from PubChem (CID 123323691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).