4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide

C23H23ClN2O — CID 42763848

IUPAC4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O/c1-3-14-26(23(27)19-10-12-21(24)13-11-19)17-22-9-6-15-25(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3
InChIKeyVVSJMSGVJHJPSY-UHFFFAOYSA-N
MW378.90 g/mol
LogP5.33
Rot. Bonds7

About 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide

4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 42763848) has the molecular formula C23H23ClN2O and a molecular weight of 378.90 g/mol. Its IUPAC name is 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID42763848
Molecular FormulaC23H23ClN2O
Molecular Weight378.90 g/mol
Exact Mass378.15
IUPAC Name4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O/c1-3-14-26(23(27)19-10-12-21(24)13-11-19)17-22-9-6-15-25(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3
InChIKeyVVSJMSGVJHJPSY-UHFFFAOYSA-N
XLogP5.33
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.90
LogP ≤ 55.33
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-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-4-nitro-N-prop-2-enylbenzamide
CID 42763850
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
3-(4-chlorophenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3559001
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
N-cyclopropyl-4-methyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 3283390
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
N-cyclopropyl-4-fluoro-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4209279
3-butyl-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 4034927
2,4-dichloro-N-cyclopropyl-N-[2-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylamino]-2-oxoethyl]benzamide
CID 4202120
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254
N-benzyl-4-fluoro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5041537

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (CID 42763848) is 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1ccccc1C)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is VVSJMSGVJHJPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O/c1-3-14-26(23(27)19-10-12-21(24)13-11-19)17-22-9-6-15-25(22)16-20-8-5-4-7-18(20)2/h3-13,15H,1,14,16-17H2,2H3.
What are the key properties of 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 378.90 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 42763848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).