N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C26H35ClN2O3 — CID 132719336

IUPACN-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3/c1-4-6-16-28-26(31)24(5-2)29(19-21-10-7-9-20(3)18-21)25(30)11-8-17-32-23-14-12-22(27)13-15-23/h7,9-10,12-15,18,24H,4-6,8,11,16-17,19H2,1-3H3,(H,28,31)
InChIKeyVCBXTVBFSJFTIV-UHFFFAOYSA-N
MW459.03 g/mol
LogP5.53
Rot. Bonds13

About N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132719336) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID132719336
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC NameN-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C26H35ClN2O3/c1-4-6-16-28-26(31)24(5-2)29(19-21-10-7-9-20(3)18-21)25(30)11-8-17-32-23-14-12-22(27)13-15-23/h7,9-10,12-15,18,24H,4-6,8,11,16-17,19H2,1-3H3,(H,28,31)
InChIKeyVCBXTVBFSJFTIV-UHFFFAOYSA-N
XLogP5.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.53
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-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]butanamide
CID 132729227
4-(4-chlorophenoxy)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132618382
2-[benzyl-[4-(4-chlorophenoxy)butanoyl]amino]-N-propylbutanamide
CID 132669168
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-chlorophenyl)methyl]butanamide
CID 133257908
2-[4-(4-chlorophenoxy)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132723651
(2S)-2-[4-(4-chlorophenoxy)butanoyl-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561518
2-[[2-(4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132661948
4-(4-chlorophenoxy)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132616615
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-chlorophenoxy)-N-[(3-methylphenyl)methyl]butanamide
CID 100537630
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chlorophenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 100603764
N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methylphenoxy)butanamide
CID 133231457
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-methylphenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100672825

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 132719336) is N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is VCBXTVBFSJFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-4-6-16-28-26(31)24(5-2)29(19-21-10-7-9-20(3)18-21)25(30)11-8-17-32-23-14-12-22(27)13-15-23/h7,9-10,12-15,18,24H,4-6,8,11,16-17,19H2,1-3H3,(H,28,31).
What are the key properties of N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 459.03 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(4-chlorophenoxy)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132719336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).