4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide

C13H18ClN3O — CID 107487479

IUPAC4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCC1=CCNCC1
InChIInChI=1S/C13H18ClN3O/c1-17-9-11(14)8-12(17)13(18)16-7-4-10-2-5-15-6-3-10/h2,8-9,15H,3-7H2,1H3,(H,16,18)
InChIKeyOFQFROMORZIWAE-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.72
Rot. Bonds4

About 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide

4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 107487479) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
PubChem CID107487479
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCCC1=CCNCC1
InChIInChI=1S/C13H18ClN3O/c1-17-9-11(14)8-12(17)13(18)16-7-4-10-2-5-15-6-3-10/h2,8-9,15H,3-7H2,1H3,(H,16,18)
InChIKeyOFQFROMORZIWAE-UHFFFAOYSA-N
XLogP1.72
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487012
3,5-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107486641
4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693723
5-chloro-2-fluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107486985
4-chloro-1-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 64545994
2,5-dimethyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107487494
N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]acetamide
CID 107486741
4-chloro-N-(4-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 106843318
4-chloro-N-[2-(cyclopropylamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 62665276
5-chloro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridine-2-carboxamide
CID 107487182
3,5-dihydroxy-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzamide
CID 107705356
1-methyl-4-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693730

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide (CID 107487479) is 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCCC1=CCNCC1.
What is the InChIKey of 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is OFQFROMORZIWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-17-9-11(14)8-12(17)13(18)16-7-4-10-2-5-15-6-3-10/h2,8-9,15H,3-7H2,1H3,(H,16,18).
What are the key properties of 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide?
4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 267.76 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 107487479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).