2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H31BrCl2N2O2 — CID 133253123

IUPAC2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31BrCl2N2O2/c31-24-11-7-10-23(16-24)20-35(29(36)19-22-14-15-26(32)27(33)17-22)28(18-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-17,25,28H,2,5-6,12-13,18-20H2,(H,34,37)
InChIKeyBKEJWUJZNHRORO-UHFFFAOYSA-N
MW602.40 g/mol
LogP7.39
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133253123) has the molecular formula C30H31BrCl2N2O2 and a molecular weight of 602.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133253123
Molecular FormulaC30H31BrCl2N2O2
Molecular Weight602.40 g/mol
Exact Mass600.09
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H31BrCl2N2O2/c31-24-11-7-10-23(16-24)20-35(29(36)19-22-14-15-26(32)27(33)17-22)28(18-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-17,25,28H,2,5-6,12-13,18-20H2,(H,34,37)
InChIKeyBKEJWUJZNHRORO-UHFFFAOYSA-N
XLogP7.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.40
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656637
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100656589
2-[benzyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263656
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
(2R)-N-cyclohexyl-2-[[2-(3,4-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100585890
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177876
2-[[2-(4-chlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251462
(2S)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508712
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133251482
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632853

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133253123) is 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is BKEJWUJZNHRORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrCl2N2O2/c31-24-11-7-10-23(16-24)20-35(29(36)19-22-14-15-26(32)27(33)17-22)28(18-21-8-3-1-4-9-21)30(37)34-25-12-5-2-6-13-25/h1,3-4,7-11,14-17,25,28H,2,5-6,12-13,18-20H2,(H,34,37).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 602.40 g/mol, XLogP of 7.39, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133253123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).