2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate

C18H26N2O4 — CID 3941250

IUPAC2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate
SMILESCCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3
InChIKeyNSHMVLOWOAQFTP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.29
Rot. Bonds8

About 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate

2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate (PubChem CID 3941250) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate
PubChem CID3941250
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate
SMILESCCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIInChI=1S/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3
InChIKeyNSHMVLOWOAQFTP-UHFFFAOYSA-N
XLogP3.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
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'}

Analyze 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate (CID 3941250) is 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate is CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.
What is the InChIKey of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate?
The InChIKey is NSHMVLOWOAQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-19(4-2)13-14-24-17(21)18(11-5-6-12-18)15-7-9-16(10-8-15)20(22)23/h7-10H,3-6,11-14H2,1-2H3.
What are the key properties of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate?
2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 3941250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).