N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

C29H32ClN3O6 — CID 133258607

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C29H32ClN3O6/c1-3-4-16-31-29(35)26(17-21-10-6-5-7-11-21)32(19-22-12-8-9-13-24(22)30)28(34)20-39-23-14-15-25(33(36)37)27(18-23)38-2/h5-15,18,26H,3-4,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyIWNPTBDJUHDOIH-UHFFFAOYSA-N
MW554.04 g/mol
LogP5.19
Rot. Bonds14

About N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133258607) has the molecular formula C29H32ClN3O6 and a molecular weight of 554.04 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
PubChem CID133258607
Molecular FormulaC29H32ClN3O6
Molecular Weight554.04 g/mol
Exact Mass553.20
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C29H32ClN3O6/c1-3-4-16-31-29(35)26(17-21-10-6-5-7-11-21)32(19-22-12-8-9-13-24(22)30)28(34)20-39-23-14-15-25(33(36)37)27(18-23)38-2/h5-15,18,26H,3-4,16-17,19-20H2,1-2H3,(H,31,35)
InChIKeyIWNPTBDJUHDOIH-UHFFFAOYSA-N
XLogP5.19
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 133207287
(2R)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide
CID 100696608
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanamide
CID 132724448
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679224
2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132628617
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195398
N-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133258633
(2S)-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100672902
N-butyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132722600
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133233469
2-[benzyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 132668728
2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132618357

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide (CID 133258607) is N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccccc1Cl)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
The InChIKey is IWNPTBDJUHDOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O6/c1-3-4-16-31-29(35)26(17-21-10-6-5-7-11-21)32(19-22-12-8-9-13-24(22)30)28(34)20-39-23-14-15-25(33(36)37)27(18-23)38-2/h5-15,18,26H,3-4,16-17,19-20H2,1-2H3,(H,31,35).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 554.04 g/mol, XLogP of 5.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).