N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

C23H29ClN2O3 — CID 132947564

IUPACN-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-3-14-25-23(28)18(2)26(17-19-9-7-10-20(24)16-19)22(27)13-8-15-29-21-11-5-4-6-12-21/h4-7,9-12,16,18H,3,8,13-15,17H2,1-2H3,(H,25,28)
InChIKeyPBWJJXKENYMNRO-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.44
Rot. Bonds11

About N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide

N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (PubChem CID 132947564) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
PubChem CID132947564
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC NameN-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1
InChIInChI=1S/C23H29ClN2O3/c1-3-14-25-23(28)18(2)26(17-19-9-7-10-20(24)16-19)22(27)13-8-15-29-21-11-5-4-6-12-21/h4-7,9-12,16,18H,3,8,13-15,17H2,1-2H3,(H,25,28)
InChIKeyPBWJJXKENYMNRO-UHFFFAOYSA-N
XLogP4.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.44
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-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100616508
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(4-methylphenoxy)butanamide
CID 132947565
N-[(3-chlorophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 100551970
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721105
2-[(3-chlorophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-propylpropanamide
CID 132947683
N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide
CID 100527476
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-phenoxybutanamide
CID 132721104
N-[(3-methoxyphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-phenoxybutanamide
CID 132710441
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507842
N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100507834

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide (CID 132947564) is N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is CCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
The InChIKey is PBWJJXKENYMNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-3-14-25-23(28)18(2)26(17-19-9-7-10-20(24)16-19)22(27)13-8-15-29-21-11-5-4-6-12-21/h4-7,9-12,16,18H,3,8,13-15,17H2,1-2H3,(H,25,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide?
N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide has a molecular weight of 416.95 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 132947564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).