N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

C33H36N2O3 — CID 133152979

IUPACN-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C33H36N2O3/c1-3-4-21-34-33(37)30(22-26-14-6-5-7-15-26)35(23-28-17-9-8-13-25(28)2)32(36)24-38-31-20-12-18-27-16-10-11-19-29(27)31/h5-20,30H,3-4,21-24H2,1-2H3,(H,34,37)
InChIKeyLLBBMNLVYWEDDW-UHFFFAOYSA-N
MW508.66 g/mol
LogP6.08
Rot. Bonds12

About N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide

N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (PubChem CID 133152979) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
PubChem CID133152979
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC NameN-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12
InChIInChI=1S/C33H36N2O3/c1-3-4-21-34-33(37)30(22-26-14-6-5-7-15-26)35(23-28-17-9-8-13-25(28)2)32(36)24-38-31-20-12-18-27-16-10-11-19-29(27)31/h5-20,30H,3-4,21-24H2,1-2H3,(H,34,37)
InChIKeyLLBBMNLVYWEDDW-UHFFFAOYSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.08
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-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903
N-butyl-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133204413
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 100686634
N-butyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153406
2-[[2-(2-fluorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132614356
(2R)-N-butyl-2-[[2-(2-methylphenyl)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100591442
(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
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propylpropanamide
CID 132621350
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206312
N-butyl-2-[(3-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132715907

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide (CID 133152979) is N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1cccc2ccccc12.
What is the InChIKey of N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
The InChIKey is LLBBMNLVYWEDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O3/c1-3-4-21-34-33(37)30(22-26-14-6-5-7-15-26)35(23-28-17-9-8-13-25(28)2)32(36)24-38-31-20-12-18-27-16-10-11-19-29(27)31/h5-20,30H,3-4,21-24H2,1-2H3,(H,34,37).
What are the key properties of N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide?
N-butyl-2-[(2-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide has a molecular weight of 508.66 g/mol, XLogP of 6.08, 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-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 133152979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).