2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C24H29Cl3N2O3 — CID 132947097

IUPAC2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O3/c1-4-22(24(31)28-16(2)3)29(15-17-7-12-20(26)21(27)14-17)23(30)6-5-13-32-19-10-8-18(25)9-11-19/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,28,31)
InChIKeyONBCYJYVORECSF-UHFFFAOYSA-N
MW499.87 g/mol
LogP6.14
Rot. Bonds11

About 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132947097) has the molecular formula C24H29Cl3N2O3 and a molecular weight of 499.87 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132947097
Molecular FormulaC24H29Cl3N2O3
Molecular Weight499.87 g/mol
Exact Mass498.12
IUPAC Name2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C24H29Cl3N2O3/c1-4-22(24(31)28-16(2)3)29(15-17-7-12-20(26)21(27)14-17)23(30)6-5-13-32-19-10-8-18(25)9-11-19/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,28,31)
InChIKeyONBCYJYVORECSF-UHFFFAOYSA-N
XLogP6.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 56.14
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
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625181
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]-N-propylbutanamide
CID 132679282
2-[(3,4-dichlorophenyl)methyl-[4-(4-methylphenoxy)butanoyl]amino]-N-ethylbutanamide
CID 132676675
N-[(3,4-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-phenoxybutanamide
CID 100702586
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
2-[(3,4-dichlorophenyl)methyl-propanoylamino]-N-propan-2-ylbutanamide
CID 132701189
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713138
2-[[2-(3,4-dichlorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986033
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100588328
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132986036

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132947097) is 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is ONBCYJYVORECSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl3N2O3/c1-4-22(24(31)28-16(2)3)29(15-17-7-12-20(26)21(27)14-17)23(30)6-5-13-32-19-10-8-18(25)9-11-19/h7-12,14,16,22H,4-6,13,15H2,1-3H3,(H,28,31).
What are the key properties of 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 499.87 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132947097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).