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

C18H27ClN2O4 — CID 25102587

IUPAC2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.Cl
InChIInChI=1S/C18H26N2O4.ClH/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;1H
InChIKeyXWQWACGTGFICFO-UHFFFAOYSA-N
MW370.88 g/mol
LogP3.71
Rot. Bonds8

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

2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (PubChem CID 25102587) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
PubChem CID25102587
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride
SMILESCCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.Cl
InChIInChI=1S/C18H26N2O4.ClH/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;1H
InChIKeyXWQWACGTGFICFO-UHFFFAOYSA-N
XLogP3.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride (CID 25102587) is 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride is CCN(CC)CCOC(=O)C1(c2ccc([N+](=O)[O-])cc2)CCCC1.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
The InChIKey is XWQWACGTGFICFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4.ClH/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;1H.
What are the key properties of 2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride?
2-(diethylamino)ethyl 1-(4-nitrophenyl)cyclopentane-1-carboxylate;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 3.71, 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;hydrochloride is sourced from PubChem (CID 25102587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).