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

C30H36N2O3 — CID 133153406

IUPACN-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C
InChIInChI=1S/C30H36N2O3/c1-4-5-19-31-30(34)27(20-25-12-7-6-8-13-25)32(21-26-17-15-23(2)16-18-26)29(33)22-35-28-14-10-9-11-24(28)3/h6-18,27H,4-5,19-22H2,1-3H3,(H,31,34)
InChIKeyVWPWAAGDACDHMW-UHFFFAOYSA-N
MW472.63 g/mol
LogP5.24
Rot. Bonds12

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

N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133153406) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133153406
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C
InChIInChI=1S/C30H36N2O3/c1-4-5-19-31-30(34)27(20-25-12-7-6-8-13-25)32(21-26-17-15-23(2)16-18-26)29(33)22-35-28-14-10-9-11-24(28)3/h6-18,27H,4-5,19-22H2,1-3H3,(H,31,34)
InChIKeyVWPWAAGDACDHMW-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
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

2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206312
(2S)-N-butyl-2-[(4-methylphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100598495
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100688824
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639386
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100662880
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616584
N-butan-2-yl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227739
(2R)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598155
(2S)-N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100598569
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132613864
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153407

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133153406) is N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)COc1ccccc1C.
What is the InChIKey of N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is VWPWAAGDACDHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-4-5-19-31-30(34)27(20-25-12-7-6-8-13-25)32(21-26-17-15-23(2)16-18-26)29(33)22-35-28-14-10-9-11-24(28)3/h6-18,27H,4-5,19-22H2,1-3H3,(H,31,34).
What are the key properties of N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 472.63 g/mol, XLogP of 5.24, 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-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133153406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).