3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide

C24H33ClN6O — CID 123300420

IUPAC3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
SMILESCC(C)(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C2=NC2)C1)C1CC1
InChIInChI=1S/C24H33ClN6O/c1-24(2,14-3-4-14)31-17-9-10-20(18(11-17)21-13-29-21)28-12-19(23(27)32)22(26)30-16-7-5-15(25)6-8-16/h5-8,12,14,17-20,31H,3-4,9-11,13H2,1-2H3,(H2,26,30)(H2,27,32)/b28-12+
InChIKeyOTHHDUSZBVTIOQ-KVSWJAHQSA-N
MW457.02 g/mol
LogP3.27
Rot. Bonds9

About 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide

3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide (PubChem CID 123300420) has the molecular formula C24H33ClN6O and a molecular weight of 457.02 g/mol. Its IUPAC name is 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
PubChem CID123300420
Molecular FormulaC24H33ClN6O
Molecular Weight457.02 g/mol
Exact Mass456.24
IUPAC Name3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
SMILESCC(C)(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C2=NC2)C1)C1CC1
InChIInChI=1S/C24H33ClN6O/c1-24(2,14-3-4-14)31-17-9-10-20(18(11-17)21-13-29-21)28-12-19(23(27)32)22(26)30-16-7-5-15(25)6-8-16/h5-8,12,14,17-20,31H,3-4,9-11,13H2,1-2H3,(H2,26,30)(H2,27,32)/b28-12+
InChIKeyOTHHDUSZBVTIOQ-KVSWJAHQSA-N
XLogP3.27
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 53.27
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-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)-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-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methanimidoylcyclohexyl]iminomethyl]propanamide
CID 123161147
3-Amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide
CID 123174216
3-Amino-3-(4-chlorophenyl)imino-2-[(2-methylcyclohexyl)iminomethyl]propanamide
CID 123195573
3-Amino-3-(4-chlorophenyl)imino-2-[[2-(cyanomethyl)-4-(1-cyclopropylethylamino)cyclohexyl]iminomethyl]propanamide
CID 123323691
3-amino-2-[[4-(azetidin-1-yl)-2-(2H-azirin-3-yl)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide
CID 123381964
3-Amino-3-(4-chlorophenyl)imino-2-[(2-cyanocyclohexyl)iminomethyl]propanamide
CID 123840931
3-Amino-3-(4-chlorophenyl)imino-2-[[2-cyano-4-(dimethylamino)cyclohexyl]iminomethyl]propanamide
CID 123856070

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide (CID 123300420) is 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide is CC(C)(NC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C2=NC2)C1)C1CC1.
What is the InChIKey of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
The InChIKey is OTHHDUSZBVTIOQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C24H33ClN6O/c1-24(2,14-3-4-14)31-17-9-10-20(18(11-17)21-13-29-21)28-12-19(23(27)32)22(26)30-16-7-5-15(25)6-8-16/h5-8,12,14,17-20,31H,3-4,9-11,13H2,1-2H3,(H2,26,30)(H2,27,32)/b28-12+.
What are the key properties of 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide?
3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide has a molecular weight of 457.02 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[2-(2H-azirin-3-yl)-4-(2-cyclopropylpropan-2-ylamino)cyclohexyl]iminomethyl]-3-(4-chlorophenyl)iminopropanamide is sourced from PubChem (CID 123300420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).