N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

C28H31ClN2O4 — CID 100706000

IUPACN-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C28H31ClN2O4/c1-30-28(33)26(19-21-8-4-3-5-9-21)31(20-22-10-6-11-23(29)18-22)27(32)12-7-17-35-25-15-13-24(34-2)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyCYXXSKMWRXUWOL-AREMUKBSSA-N
MW495.02 g/mol
LogP4.89
Rot. Bonds12

About N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide

N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (PubChem CID 100706000) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
PubChem CID100706000
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC NameN-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(OC)cc1
InChIInChI=1S/C28H31ClN2O4/c1-30-28(33)26(19-21-8-4-3-5-9-21)31(20-22-10-6-11-23(29)18-22)27(32)12-7-17-35-25-15-13-24(34-2)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1
InChIKeyCYXXSKMWRXUWOL-AREMUKBSSA-N
XLogP4.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.89
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

4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132616615
2-[(3-chlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132618891
(2R)-2-[[2-(4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100700446
N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-phenoxybutanamide
CID 100680143
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
4-(4-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549072
N-benzyl-4-(4-methoxyphenoxy)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 132617832
4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 133196015
N-benzyl-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxyphenoxy)butanamide
CID 100583526
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100700533
N-[(3-bromophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100521290
(2R)-2-[[2-(3-chlorophenyl)acetyl]-[(3-chlorophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100708556

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide (CID 100706000) is N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccc(OC)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
The InChIKey is CYXXSKMWRXUWOL-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31ClN2O4/c1-30-28(33)26(19-21-8-4-3-5-9-21)31(20-22-10-6-11-23(29)18-22)27(32)12-7-17-35-25-15-13-24(34-2)14-16-25/h3-6,8-11,13-16,18,26H,7,12,17,19-20H2,1-2H3,(H,30,33)/t26-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide?
N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide has a molecular weight of 495.02 g/mol, XLogP of 4.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide is sourced from PubChem (CID 100706000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).