N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

C30H35ClN2O2 — CID 133233731

IUPACN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-13-15-27(31)16-14-25)29(34)19-26-12-11-21(2)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyBRMXTWIFTCGQSQ-UHFFFAOYSA-N
MW491.08 g/mol
LogP6.05
Rot. Bonds10

About N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133233731) has the molecular formula C30H35ClN2O2 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133233731
Molecular FormulaC30H35ClN2O2
Molecular Weight491.08 g/mol
Exact Mass490.24
IUPAC NameN-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1
InChIInChI=1S/C30H35ClN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-13-15-27(31)16-14-25)29(34)19-26-12-11-21(2)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35)
InChIKeyBRMXTWIFTCGQSQ-UHFFFAOYSA-N
XLogP6.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826
2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133172122
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenylpropanamide
CID 133233821
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233722
2-[benzyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195343
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100647914
(2S)-2-[benzyl-[2-(4-chlorophenyl)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647928
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100698696
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563912
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]propanamide
CID 100563938
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100532599
N-butan-2-yl-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133233824

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (CID 133233731) is N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(C)c(C)c1.
What is the InChIKey of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BRMXTWIFTCGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O2/c1-5-23(4)32-30(35)28(18-24-9-7-6-8-10-24)33(20-25-13-15-27(31)16-14-25)29(34)19-26-12-11-21(2)22(3)17-26/h6-17,23,28H,5,18-20H2,1-4H3,(H,32,35).
What are the key properties of N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 491.08 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133233731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).