4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

C16H20ClN3O2 — CID 86918117

IUPAC4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1cc(Cl)c[nH]1)N(C)C
InChIInChI=1S/C16H20ClN3O2/c1-20(2)14(12-6-4-5-7-15(12)22-3)10-19-16(21)13-8-11(17)9-18-13/h4-9,14,18H,10H2,1-3H3,(H,19,21)
InChIKeyAWQKWTKPXUBELB-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.71
Rot. Bonds6

About 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide

4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 86918117) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID86918117
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCOc1ccccc1C(CNC(=O)c1cc(Cl)c[nH]1)N(C)C
InChIInChI=1S/C16H20ClN3O2/c1-20(2)14(12-6-4-5-7-15(12)22-3)10-19-16(21)13-8-11(17)9-18-13/h4-9,14,18H,10H2,1-3H3,(H,19,21)
InChIKeyAWQKWTKPXUBELB-UHFFFAOYSA-N
XLogP2.71
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 31308885
3,4-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 17458646
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methoxybenzamide;hydrochloride
CID 52985226
4-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 32687581
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 55350130
5-(4-chlorophenyl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1,2-oxazole-3-carboxamide
CID 43843478
2,3-dichloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 55350129
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 78799517
1-(3-chlorophenyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]urea
CID 24528854
4-tert-butyl-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]benzamide
CID 31322515
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-hydroxy-3-methoxybenzamide
CID 112772394
2-(4-chlorophenoxy)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 43842984

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 86918117) is 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is COc1ccccc1C(CNC(=O)c1cc(Cl)c[nH]1)N(C)C.
What is the InChIKey of 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is AWQKWTKPXUBELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-20(2)14(12-6-4-5-7-15(12)22-3)10-19-16(21)13-8-11(17)9-18-13/h4-9,14,18H,10H2,1-3H3,(H,19,21).
What are the key properties of 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide?
4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 321.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 86918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).