N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C30H35ClN2O3 — CID 133153325

IUPACN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C30H35ClN2O3/c1-4-5-16-32-30(35)28(19-24-11-7-6-8-12-24)33(20-25-13-9-10-22(2)17-25)29(34)21-36-26-14-15-27(31)23(3)18-26/h6-15,17-18,28H,4-5,16,19-21H2,1-3H3,(H,32,35)
InChIKeyNDGGSOYBGOKCRE-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.89
Rot. Bonds12

About N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153325) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153325
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC NameN-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C30H35ClN2O3/c1-4-5-16-32-30(35)28(19-24-11-7-6-8-12-24)33(20-25-13-9-10-22(2)17-25)29(34)21-36-26-14-15-27(31)23(3)18-26/h6-15,17-18,28H,4-5,16,19-21H2,1-3H3,(H,32,35)
InChIKeyNDGGSOYBGOKCRE-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133207253
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133231660
(2S)-N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100597415
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153128
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100697178
(2S)-N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100626910
2-[benzyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132708479
(2R)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598155
(2R)-2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100695063
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206220
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100706569

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133153325) is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is NDGGSOYBGOKCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-4-5-16-32-30(35)28(19-24-11-7-6-8-12-24)33(20-25-13-9-10-22(2)17-25)29(34)21-36-26-14-15-27(31)23(3)18-26/h6-15,17-18,28H,4-5,16,19-21H2,1-3H3,(H,32,35).
What are the key properties of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 507.07 g/mol, XLogP of 5.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).