4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide

C17H21ClN2O3 — CID 31941676

IUPAC4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CCCN(C)C(=O)c2cc(Cl)c[nH]2)cc1OC
InChIInChI=1S/C17H21ClN2O3/c1-20(17(21)14-10-13(18)11-19-14)8-4-5-12-6-7-15(22-2)16(9-12)23-3/h6-7,9-11,19H,4-5,8H2,1-3H3
InChIKeySUKAURRNZGKZEM-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.39
Rot. Bonds7

About 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide

4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 31941676) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID31941676
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCOc1ccc(CCCN(C)C(=O)c2cc(Cl)c[nH]2)cc1OC
InChIInChI=1S/C17H21ClN2O3/c1-20(17(21)14-10-13(18)11-19-14)8-4-5-12-6-7-15(22-2)16(9-12)23-3/h6-7,9-11,19H,4-5,8H2,1-3H3
InChIKeySUKAURRNZGKZEM-UHFFFAOYSA-N
XLogP3.39
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 31941676) is 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide is COc1ccc(CCCN(C)C(=O)c2cc(Cl)c[nH]2)cc1OC.
What is the InChIKey of 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is SUKAURRNZGKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-20(17(21)14-10-13(18)11-19-14)8-4-5-12-6-7-15(22-2)16(9-12)23-3/h6-7,9-11,19H,4-5,8H2,1-3H3.
What are the key properties of 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide?
4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 336.82 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 31941676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).