3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide

C16H17ClN2O — CID 810067

IUPAC3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-3-9-19(12-15-8-5-10-18(15)2)16(20)13-6-4-7-14(17)11-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyDBGJMIFQHNUZQI-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.51
Rot. Bonds5

About 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide

3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 810067) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID810067
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O/c1-3-9-19(12-15-8-5-10-18(15)2)16(20)13-6-4-7-14(17)11-13/h3-8,10-11H,1,9,12H2,2H3
InChIKeyDBGJMIFQHNUZQI-UHFFFAOYSA-N
XLogP3.51
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chloro-N-prop-2-enylbenzamide
CID 3255182
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-propylbenzamide
CID 42759986
N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enyl-4-(trifluoromethyl)benzamide
CID 42759947
3-chloro-N-cyclopropyl-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 810006
N-[(1-methylpyrrol-2-yl)methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42759910
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3885748
N-[(1-methylpyrrol-2-yl)methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 42759925
3-[(3-chlorobenzoyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82325364
3-(2,3-dichlorophenyl)-1-[(1-methylpyrrol-2-yl)methyl]-1-prop-2-enylurea
CID 42760129
N-butan-2-yl-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 5206596
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-prop-2-enylbenzamide
CID 42767385
3-chloro-N-cyclopropyl-N-[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 1057199

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide (CID 810067) is 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is DBGJMIFQHNUZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-3-9-19(12-15-8-5-10-18(15)2)16(20)13-6-4-7-14(17)11-13/h3-8,10-11H,1,9,12H2,2H3.
What are the key properties of 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide?
3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 288.78 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-methylpyrrol-2-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 810067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).