4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

C34H37ClN6O3 — CID 66674851

IUPAC4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESCN(C(=O)c1ccccc1)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)c1
InChIInChI=1S/C34H37ClN6O3/c1-41(34(44)26-7-3-2-4-8-26)27-9-5-6-22(18-27)19-28(38-33(43)25-12-10-21(20-36)11-13-25)32-39-29(30(35)40-32)23-14-16-24(17-15-23)31(37)42/h2-9,14-18,21,25,28H,10-13,19-20,36H2,1H3,(H2,37,42)(H,38,43)(H,39,40)
InChIKeyHPEGQXWAOQVRRQ-UHFFFAOYSA-N
MW613.16 g/mol
LogP5.27
Rot. Bonds10

About 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide

4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (PubChem CID 66674851) has the molecular formula C34H37ClN6O3 and a molecular weight of 613.16 g/mol. Its IUPAC name is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.

Molecular Properties

Compound Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
PubChem CID66674851
Molecular FormulaC34H37ClN6O3
Molecular Weight613.16 g/mol
Exact Mass612.26
IUPAC Name4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
SMILESCN(C(=O)c1ccccc1)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)c1
InChIInChI=1S/C34H37ClN6O3/c1-41(34(44)26-7-3-2-4-8-26)27-9-5-6-22(18-27)19-28(38-33(43)25-12-10-21(20-36)11-13-25)32-39-29(30(35)40-32)23-14-16-24(17-15-23)31(37)42/h2-9,14-18,21,25,28H,10-13,19-20,36H2,1H3,(H2,37,42)(H,38,43)(H,39,40)
InChIKeyHPEGQXWAOQVRRQ-UHFFFAOYSA-N
XLogP5.27
TPSA147.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide 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

4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 11721549
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 11643040
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674467
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 77106853
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11677728
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The IUPAC name of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide (CID 66674851) is 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide.
What is the SMILES notation for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The canonical SMILES for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is CN(C(=O)c1ccccc1)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)c1.
What is the InChIKey of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
The InChIKey is HPEGQXWAOQVRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN6O3/c1-41(34(44)26-7-3-2-4-8-26)27-9-5-6-22(18-27)19-28(38-33(43)25-12-10-21(20-36)11-13-25)32-39-29(30(35)40-32)23-14-16-24(17-15-23)31(37)42/h2-9,14-18,21,25,28H,10-13,19-20,36H2,1H3,(H2,37,42)(H,38,43)(H,39,40).
What are the key properties of 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide?
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide has a molecular weight of 613.16 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide is sourced from PubChem (CID 66674851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).