2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide

C25H30ClN3O6 — CID 132619894

IUPAC2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H30ClN3O6/c1-3-21(25(31)27-19-6-4-5-7-19)28(15-17-8-10-18(26)11-9-17)24(30)16-35-20-12-13-22(29(32)33)23(14-20)34-2/h8-14,19,21H,3-7,15-16H2,1-2H3,(H,27,31)
InChIKeyMLZZXFLSNRMZQB-UHFFFAOYSA-N
MW503.98 g/mol
LogP4.50
Rot. Bonds11

About 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide

2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132619894) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132619894
Molecular FormulaC25H30ClN3O6
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C25H30ClN3O6/c1-3-21(25(31)27-19-6-4-5-7-19)28(15-17-8-10-18(26)11-9-17)24(30)16-35-20-12-13-22(29(32)33)23(14-20)34-2/h8-14,19,21H,3-7,15-16H2,1-2H3,(H,27,31)
InChIKeyMLZZXFLSNRMZQB-UHFFFAOYSA-N
XLogP4.50
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548230
(2R)-2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100576299
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132945108
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132613943
2-[[2-(4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132614500
N-ethyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132675740
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198465
(2S)-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100594227
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133174630
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propylbutanamide
CID 100588955
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100547640

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide (CID 132619894) is 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is MLZZXFLSNRMZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-3-21(25(31)27-19-6-4-5-7-19)28(15-17-8-10-18(26)11-9-17)24(30)16-35-20-12-13-22(29(32)33)23(14-20)34-2/h8-14,19,21H,3-7,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide?
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 503.98 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132619894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).