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

C25H30ClN3O6 — CID 133174630

IUPAC2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H30ClN3O6/c1-17(25(31)27-20-9-4-3-5-10-20)28(15-18-7-6-8-19(26)13-18)24(30)16-35-21-11-12-22(29(32)33)23(14-21)34-2/h6-8,11-14,17,20H,3-5,9-10,15-16H2,1-2H3,(H,27,31)
InChIKeySXYLTLBFQBYOFF-UHFFFAOYSA-N
MW503.98 g/mol
LogP4.50
Rot. Bonds10

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

2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133174630) has the molecular formula C25H30ClN3O6 and a molecular weight of 503.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID133174630
Molecular FormulaC25H30ClN3O6
Molecular Weight503.98 g/mol
Exact Mass503.18
IUPAC Name2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H30ClN3O6/c1-17(25(31)27-20-9-4-3-5-10-20)28(15-18-7-6-8-19(26)13-18)24(30)16-35-21-11-12-22(29(32)33)23(14-21)34-2/h6-8,11-14,17,20H,3-5,9-10,15-16H2,1-2H3,(H,27,31)
InChIKeySXYLTLBFQBYOFF-UHFFFAOYSA-N
XLogP4.50
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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'}

Analyze 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198465
N-cyclohexyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132617235
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201455
N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132617484
2-[(3-chlorophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133196631
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100551943
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100553664
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100511425
2-[(3-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198430
2-[(4-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentylbutanamide
CID 132619894
(2R)-N-cyclopentyl-2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100547640
(2R)-2-[(3-bromophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100522687

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide (CID 133174630) is 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide is COc1cc(OCC(=O)N(Cc2cccc(Cl)c2)C(C)C(=O)NC2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is SXYLTLBFQBYOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6/c1-17(25(31)27-20-9-4-3-5-10-20)28(15-18-7-6-8-19(26)13-18)24(30)16-35-21-11-12-22(29(32)33)23(14-21)34-2/h6-8,11-14,17,20H,3-5,9-10,15-16H2,1-2H3,(H,27,31).
What are the key properties of 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide?
2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 503.98 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133174630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).