3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide

C25H30N2O5 — CID 54477275

IUPAC3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide
SMILESCOc1ccc(C2CCC(C(=O)NCc3ccc([N+](=O)[O-])cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C25H30N2O5/c1-31-23-13-10-19(15-24(23)32-22-4-2-3-5-22)18-8-9-20(14-18)25(28)26-16-17-6-11-21(12-7-17)27(29)30/h6-7,10-13,15,18,20,22H,2-5,8-9,14,16H2,1H3,(H,26,28)
InChIKeyXMLYHPZHMQTIBE-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.12
Rot. Bonds8

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide

3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 54477275) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide
PubChem CID54477275
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide
SMILESCOc1ccc(C2CCC(C(=O)NCc3ccc([N+](=O)[O-])cc3)C2)cc1OC1CCCC1
InChIInChI=1S/C25H30N2O5/c1-31-23-13-10-19(15-24(23)32-22-4-2-3-5-22)18-8-9-20(14-18)25(28)26-16-17-6-11-21(12-7-17)27(29)30/h6-7,10-13,15,18,20,22H,2-5,8-9,14,16H2,1H3,(H,26,28)
InChIKeyXMLYHPZHMQTIBE-UHFFFAOYSA-N
XLogP5.12
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(4-nitrophenyl)methyl]cyclopropanecarboxamide
CID 61062523
2-cyclopentyloxy-1-methoxy-4-(4-nitrophenyl)benzene
CID 18778842
3-amino-N-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119774714
3-amino-N-[(4-nitrophenyl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119708431
2-methyl-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 106739170
ethyl N-[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-[(4-nitrophenyl)methylamino]ethyl]carbamate
CID 54397995
N-benzyl-1-(cyclopropanecarbonyl)-5-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 46065112
1-(5-chloro-2-methoxybenzoyl)-N-[(4-nitrophenyl)methyl]piperidine-4-carboxamide
CID 55899749
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006821
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)methyl]propanamide
CID 23087634
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide (CID 54477275) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide is COc1ccc(C2CCC(C(=O)NCc3ccc([N+](=O)[O-])cc3)C2)cc1OC1CCCC1.
What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is XMLYHPZHMQTIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-31-23-13-10-19(15-24(23)32-22-4-2-3-5-22)18-8-9-20(14-18)25(28)26-16-17-6-11-21(12-7-17)27(29)30/h6-7,10-13,15,18,20,22H,2-5,8-9,14,16H2,1H3,(H,26,28).
What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide?
3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 54477275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).