N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide

C30H36N2O3 — CID 133206922

IUPACN-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C30H36N2O3/c1-4-5-17-31-30(34)28(20-24-12-7-6-8-13-24)32(22-26-15-10-16-27(19-26)35-3)29(33)21-25-14-9-11-23(2)18-25/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34)
InChIKeyXHEIOKAVCHPLJQ-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.10
Rot. Bonds12

About N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133206922) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
PubChem CID133206922
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C30H36N2O3/c1-4-5-17-31-30(34)28(20-24-12-7-6-8-13-24)32(22-26-15-10-16-27(19-26)35-3)29(33)21-25-14-9-11-23(2)18-25/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34)
InChIKeyXHEIOKAVCHPLJQ-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.10
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

(2S)-N-butyl-2-[[2-(3-methylphenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598428
(2S)-N-butyl-2-[[2-(4-methoxyphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100712142
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100713245
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]propanamide
CID 132704874
2-[(3-methoxyphenyl)methyl-(2-phenylacetyl)amino]-3-phenyl-N-propylpropanamide
CID 133200886
2-[(3-methoxyphenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133201157
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
(2S)-N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100708708
N-butyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153194
(2R)-N-butyl-2-[(3-methylphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 100598179
N-butyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153088
(2S)-N-butyl-2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598379

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide (CID 133206922) is N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)Cc1cccc(C)c1.
What is the InChIKey of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XHEIOKAVCHPLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-4-5-17-31-30(34)28(20-24-12-7-6-8-13-24)32(22-26-15-10-16-27(19-26)35-3)29(33)21-25-14-9-11-23(2)18-25/h6-16,18-19,28H,4-5,17,20-22H2,1-3H3,(H,31,34).
What are the key properties of N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 472.63 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3-methoxyphenyl)methyl-[2-(3-methylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133206922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).