(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate

C16H19ClN2O2 — CID 581810

IUPAC(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
SMILESCN(CC#CCN1CCCC1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2/c1-18(10-2-3-11-19-12-4-5-13-19)16(20)21-15-8-6-14(17)7-9-15/h6-9H,4-5,10-13H2,1H3
InChIKeySEDHEJRVXWFGKH-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.87
Rot. Bonds3

About (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate

(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate (PubChem CID 581810) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate.

Molecular Properties

Compound Name(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
PubChem CID581810
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate
SMILESCN(CC#CCN1CCCC1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H19ClN2O2/c1-18(10-2-3-11-19-12-4-5-13-19)16(20)21-15-8-6-14(17)7-9-15/h6-9H,4-5,10-13H2,1H3
InChIKeySEDHEJRVXWFGKH-UHFFFAOYSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The IUPAC name of (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate (CID 581810) is (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate.
What is the SMILES notation for (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The canonical SMILES for (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate is CN(CC#CCN1CCCC1)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
The InChIKey is SEDHEJRVXWFGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-18(10-2-3-11-19-12-4-5-13-19)16(20)21-15-8-6-14(17)7-9-15/h6-9H,4-5,10-13H2,1H3.
What are the key properties of (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate?
(4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate has a molecular weight of 306.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)carbamate is sourced from PubChem (CID 581810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).