3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide

C19H25ClN6O — CID 123856070

IUPAC3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
SMILESCN(C)C1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C#N)C1
InChIInChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15-17H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b24-11+
InChIKeyFGNVYTWSVHATOK-BHGWPJFGSA-N
MW388.90 g/mol
LogP2.12
Rot. Bonds6

About 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide

3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide (PubChem CID 123856070) has the molecular formula C19H25ClN6O and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
PubChem CID123856070
Molecular FormulaC19H25ClN6O
Molecular Weight388.90 g/mol
Exact Mass388.18
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
SMILESCN(C)C1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C#N)C1
InChIInChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15-17H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b24-11+
InChIKeyFGNVYTWSVHATOK-BHGWPJFGSA-N
XLogP2.12
TPSA120.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-[[(1S,2S,4S)-4-(azetidin-1-yl)-2-cyanocyclohexyl]amino]-N'-(4-chloro-3-fluorophenyl)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712685
(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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide
CID 123161147

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide (CID 123856070) is 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide is CN(C)C1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C#N)C1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide?
The InChIKey is FGNVYTWSVHATOK-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H25ClN6O/c1-26(2)15-7-8-17(12(9-15)10-21)24-11-16(19(23)27)18(22)25-14-5-3-13(20)4-6-14/h3-6,11-12,15-17H,7-9H2,1-2H3,(H2,22,25)(H2,23,27)/b24-11+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide?
3-amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide has a molecular weight of 388.90 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 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-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide is sourced from PubChem (CID 123856070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).