3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide

C17H20ClN5O — CID 123840931

IUPAC3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide
SMILESN#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,14-15H,1-4H2,(H2,20,23)(H2,21,24)/b22-10+
InChIKeyVALPYJJVYAXALP-LSHDLFTRSA-N
MW345.83 g/mol
LogP2.58
Rot. Bonds5

About 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide

3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide (PubChem CID 123840931) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide
PubChem CID123840931
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide
SMILESN#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,14-15H,1-4H2,(H2,20,23)(H2,21,24)/b22-10+
InChIKeyVALPYJJVYAXALP-LSHDLFTRSA-N
XLogP2.58
TPSA117.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
(E)-2-[N'-(4-chlorophenyl)carbamimidoyl]-3-[[(1S,4R)-2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]amino]prop-2-enamide
CID 137176768
(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-chloro-3-methylphenyl)imino-2-cyanopropanamide
CID 53663602
3-Amino-3-(4-chlorophenyl)imino-2-cyanopropanamide
CID 54421870
3-Amino-3-(4-chlorophenyl)imino-2-(2-cyanoheptyliminomethyl)propanamide
CID 123192261
3-Amino-3-(4-chlorophenyl)imino-2-[(2-methylcyclohexyl)iminomethyl]propanamide
CID 123195573
3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
CID 123300420

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide (CID 123840931) is 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide is N#CC1CCCCC1/N=C/C(C(N)=O)/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide?
The InChIKey is VALPYJJVYAXALP-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-12-5-7-13(8-6-12)23-16(20)14(17(21)24)10-22-15-4-2-1-3-11(15)9-19/h5-8,10-11,14-15H,1-4H2,(H2,20,23)(H2,21,24)/b22-10+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide?
3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide has a molecular weight of 345.83 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide is sourced from PubChem (CID 123840931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).