N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide

C26H35ClN2O3 — CID 132719344

IUPACN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-7-16-28-26(31)24(6-2)29(17-20-8-12-22(27)13-9-20)25(30)18-32-23-14-10-21(11-15-23)19(3)4/h8-15,19,24H,5-7,16-18H2,1-4H3,(H,28,31)
InChIKeyHCQJGOKQBMYEQT-UHFFFAOYSA-N
MW459.03 g/mol
LogP5.57
Rot. Bonds12

About N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide

N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide (PubChem CID 132719344) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
PubChem CID132719344
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC NameN-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C26H35ClN2O3/c1-5-7-16-28-26(31)24(6-2)29(17-20-8-12-22(27)13-9-20)25(30)18-32-23-14-10-21(11-15-23)19(3)4/h8-15,19,24H,5-7,16-18H2,1-4H3,(H,28,31)
InChIKeyHCQJGOKQBMYEQT-UHFFFAOYSA-N
XLogP5.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.57
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

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575678
2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylbutanamide
CID 132665371
(2R)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 100639441
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132667182
N-butyl-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132724844
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100612422
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132663765
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-methylbutanamide
CID 132663458
N-butyl-2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132711761
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-butylpropanamide
CID 132706995
N-butyl-2-[(4-chlorophenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 133258700

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The IUPAC name of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide (CID 132719344) is N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide.
What is the SMILES notation for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The canonical SMILES for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
The InChIKey is HCQJGOKQBMYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-5-7-16-28-26(31)24(6-2)29(17-20-8-12-22(27)13-9-20)25(30)18-32-23-14-10-21(11-15-23)19(3)4/h8-15,19,24H,5-7,16-18H2,1-4H3,(H,28,31).
What are the key properties of N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide?
N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide has a molecular weight of 459.03 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 132719344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).