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

C23H23ClN2O2 — CID 4556688

IUPAC2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-3-13-26(23(27)21-11-4-5-12-22(21)24)17-19-9-7-14-25(19)16-18-8-6-10-20(15-18)28-2/h3-12,14-15H,1,13,16-17H2,2H3
InChIKeyPYPYXHNYWFKVIR-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.03
Rot. Bonds8

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

2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 4556688) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID4556688
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC Name2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccccc1Cl
InChIInChI=1S/C23H23ClN2O2/c1-3-13-26(23(27)21-11-4-5-12-22(21)24)17-19-9-7-14-25(19)16-18-8-6-10-20(15-18)28-2/h3-12,14-15H,1,13,16-17H2,2H3
InChIKeyPYPYXHNYWFKVIR-UHFFFAOYSA-N
XLogP5.03
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3566076
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylcyclobutanecarboxamide
CID 810263
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methoxy-N-prop-2-enylbenzamide
CID 3641435
2-chloro-N-cyclohexyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762993
4-methoxy-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 3960891
3-(4-bromophenyl)-1-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 42663183
N-[(1-benzylpyrrol-2-yl)methyl]-2-fluoro-N-prop-2-enylbenzamide
CID 810272
N-benzyl-3-methoxy-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3975484
N-benzyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]furan-2-carboxamide
CID 4554266
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2,4-dichloro-N-pentylbenzamide
CID 42771289
2-methoxy-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763898

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide (CID 4556688) is 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1cccn1Cc1cccc(OC)c1)C(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is PYPYXHNYWFKVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-3-13-26(23(27)21-11-4-5-12-22(21)24)17-19-9-7-14-25(19)16-18-8-6-10-20(15-18)28-2/h3-12,14-15H,1,13,16-17H2,2H3.
What are the key properties of 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide?
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 394.90 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 4556688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).