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

C29H33ClN2O4 — CID 133204750

IUPACN-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C29H33ClN2O4/c1-3-4-17-31-29(34)26(19-22-11-6-5-7-12-22)32(20-23-13-10-14-24(18-23)35-2)28(33)21-36-27-16-9-8-15-25(27)30/h5-16,18,26H,3-4,17,19-21H2,1-2H3,(H,31,34)
InChIKeyBEMVUIQGBIGFDG-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.28
Rot. Bonds13

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

N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133204750) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133204750
Molecular FormulaC29H33ClN2O4
Molecular Weight509.05 g/mol
Exact Mass508.21
IUPAC NameN-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C29H33ClN2O4/c1-3-4-17-31-29(34)26(19-22-11-6-5-7-12-22)32(20-23-13-10-14-24(18-23)35-2)28(33)21-36-27-16-9-8-15-25(27)30/h5-16,18,26H,3-4,17,19-21H2,1-2H3,(H,31,34)
InChIKeyBEMVUIQGBIGFDG-UHFFFAOYSA-N
XLogP5.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153128
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669402
(2R)-N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100695089
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133204390
(2S)-N-butyl-2-[[2-(2-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100713001
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609521
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546785
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100546776
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100616758
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133204411

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide (CID 133204750) is N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)COc1ccccc1Cl.
What is the InChIKey of N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is BEMVUIQGBIGFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-3-4-17-31-29(34)26(19-22-11-6-5-7-12-22)32(20-23-13-10-14-24(18-23)35-2)28(33)21-36-27-16-9-8-15-25(27)30/h5-16,18,26H,3-4,17,19-21H2,1-2H3,(H,31,34).
What are the key properties of N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide?
N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 509.05 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(2-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133204750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).