N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C29H33ClN2O3 — CID 133227072

IUPACN-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O3/c1-4-22(3)31-29(34)27(18-23-11-6-5-7-12-23)32(19-24-13-9-8-10-21(24)2)28(33)20-35-26-16-14-25(30)15-17-26/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyLWSDLTRMFRGSAO-UHFFFAOYSA-N
MW493.05 g/mol
LogP5.58
Rot. Bonds11

About N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133227072) has the molecular formula C29H33ClN2O3 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133227072
Molecular FormulaC29H33ClN2O3
Molecular Weight493.05 g/mol
Exact Mass492.22
IUPAC NameN-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C29H33ClN2O3/c1-4-22(3)31-29(34)27(18-23-11-6-5-7-12-23)32(19-24-13-9-8-10-21(24)2)28(33)20-35-26-16-14-25(30)15-17-26/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34)
InChIKeyLWSDLTRMFRGSAO-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.05
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233722
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227316
(2R)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100640525
N-butan-2-yl-2-[(2-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133233830
2-[[2-(4-bromophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221045
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133234091
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 133233826
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-methylphenyl)methyl]-4-phenoxybutanamide
CID 133227303
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100688005
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxyphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100654108
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133221046
2-[[2-(4-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262338

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133227072) is N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1C)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is LWSDLTRMFRGSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3/c1-4-22(3)31-29(34)27(18-23-11-6-5-7-12-23)32(19-24-13-9-8-10-21(24)2)28(33)20-35-26-16-14-25(30)15-17-26/h5-17,22,27H,4,18-20H2,1-3H3,(H,31,34).
What are the key properties of N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 493.05 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133227072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).