(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide

C16H22ClNO2 — CID 102481945

IUPAC(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(C)[C@@H](Cl)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H22ClNO2/c1-5-18(6-2)15(19)16(3)13(14(16)17)11-7-9-12(20-4)10-8-11/h7-10,13-14H,5-6H2,1-4H3/t13-,14-,16+/m0/s1
InChIKeyGRDPCURKOVYGFM-OFQRWUPVSA-N
MW295.81 g/mol
LogP3.27
Rot. Bonds5

About (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide

(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 102481945) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
PubChem CID102481945
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(C)[C@@H](Cl)[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C16H22ClNO2/c1-5-18(6-2)15(19)16(3)13(14(16)17)11-7-9-12(20-4)10-8-11/h7-10,13-14H,5-6H2,1-4H3/t13-,14-,16+/m0/s1
InChIKeyGRDPCURKOVYGFM-OFQRWUPVSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide (CID 102481945) is (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide is CCN(CC)C(=O)[C@@]1(C)[C@@H](Cl)[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is GRDPCURKOVYGFM-OFQRWUPVSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-5-18(6-2)15(19)16(3)13(14(16)17)11-7-9-12(20-4)10-8-11/h7-10,13-14H,5-6H2,1-4H3/t13-,14-,16+/m0/s1.
What are the key properties of (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide?
(1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 295.81 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 102481945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).