(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride

C23H37ClN2O3 — CID 78169012

IUPAC(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride
SMILESCCCCCCOc1ccc(NC(=O)OC2CCCCC2[NH+]2CCCC2)cc1.[Cl-]
InChIInChI=1S/C23H36N2O3.ClH/c1-2-3-4-9-18-27-20-14-12-19(13-15-20)24-23(26)28-22-11-6-5-10-21(22)25-16-7-8-17-25;/h12-15,21-22H,2-11,16-18H2,1H3,(H,24,26);1H
InChIKeyYGNXJBMQFMSIMP-UHFFFAOYSA-N
MW425.01 g/mol
LogP1.19
Rot. Bonds9

About (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride

(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride (PubChem CID 78169012) has the molecular formula C23H37ClN2O3 and a molecular weight of 425.01 g/mol. Its IUPAC name is (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride.

Molecular Properties

Compound Name(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride
PubChem CID78169012
Molecular FormulaC23H37ClN2O3
Molecular Weight425.01 g/mol
Exact Mass424.25
IUPAC Name(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride
SMILESCCCCCCOc1ccc(NC(=O)OC2CCCCC2[NH+]2CCCC2)cc1.[Cl-]
InChIInChI=1S/C23H36N2O3.ClH/c1-2-3-4-9-18-27-20-14-12-19(13-15-20)24-23(26)28-22-11-6-5-10-21(22)25-16-7-8-17-25;/h12-15,21-22H,2-11,16-18H2,1H3,(H,24,26);1H
InChIKeyYGNXJBMQFMSIMP-UHFFFAOYSA-N
XLogP1.19
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.01
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride 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

[(1S,2S)-2-piperidin-1-ylcyclohexyl] N-(4-hexoxyphenyl)carbamate;hydrochloride
CID 138399374
[(1S,2S)-2-(diethylamino)cyclohexyl] N-(4-propoxyphenyl)carbamate
CID 23620550
2-cyclopentyl-N-(4-hexoxyphenyl)acetamide
CID 54786135
diethyl-[2-[(3-hexoxyphenyl)carbamoyloxy]cyclohexyl]azanium chloride
CID 53461527
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
N-(4-butoxyphenyl)-2-cyclopentylacetamide
CID 54786143
[(1R,2S)-2-(pyrrolidin-1-ylmethyl)cyclohexyl] N-(3-hexoxyphenyl)carbamate
CID 11741858
[(2S)-2-(diethylamino)cyclopentyl] N-(3-pentoxyphenyl)carbamate
CID 10338704
(propan-2-ylideneamino) N-(4-nonoxyphenyl)carbamate
CID 20872821

Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride?
The IUPAC name of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride (CID 78169012) is (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride.
What is the SMILES notation for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride?
The canonical SMILES for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride is CCCCCCOc1ccc(NC(=O)OC2CCCCC2[NH+]2CCCC2)cc1.[Cl-].
What is the InChIKey of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride?
The InChIKey is YGNXJBMQFMSIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3.ClH/c1-2-3-4-9-18-27-20-14-12-19(13-15-20)24-23(26)28-22-11-6-5-10-21(22)25-16-7-8-17-25;/h12-15,21-22H,2-11,16-18H2,1H3,(H,24,26);1H.
What are the key properties of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride?
(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride has a molecular weight of 425.01 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(4-hexoxyphenyl)carbamate chloride is sourced from PubChem (CID 78169012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).