N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide

C23H23ClN2O2 — CID 5030619

IUPACN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C23H23ClN2O2/c1-2-14-26(23(27)18-28-21-11-4-3-5-12-21)17-20-10-8-15-25(20)16-19-9-6-7-13-22(19)24/h2-13,15H,1,14,16-18H2
InChIKeyMOMZCLJTJZULAU-UHFFFAOYSA-N
MW394.90 g/mol
LogP4.78
Rot. Bonds9

About N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide

N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide (PubChem CID 5030619) has the molecular formula C23H23ClN2O2 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
PubChem CID5030619
Molecular FormulaC23H23ClN2O2
Molecular Weight394.90 g/mol
Exact Mass394.14
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
SMILESC=CCN(Cc1cccn1Cc1ccccc1Cl)C(=O)COc1ccccc1
InChIInChI=1S/C23H23ClN2O2/c1-2-14-26(23(27)18-28-21-11-4-3-5-12-21)17-20-10-8-15-25(20)16-19-9-6-7-13-22(19)24/h2-13,15H,1,14,16-18H2
InChIKeyMOMZCLJTJZULAU-UHFFFAOYSA-N
XLogP4.78
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 54.78
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

N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide
CID 4317617
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3359020
2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)acetamide
CID 4040674
3-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbutanamide
CID 42763891
2-chloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 4556688
4-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763848
2-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylbenzamide
CID 42763860
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 3899673
2-chloro-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-prop-2-enylacetamide
CID 42763882
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
3-(3-chloro-4-methylphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]-1-prop-2-enylurea
CID 3694254

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide (CID 5030619) is N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide is C=CCN(Cc1cccn1Cc1ccccc1Cl)C(=O)COc1ccccc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide?
The InChIKey is MOMZCLJTJZULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2/c1-2-14-26(23(27)18-28-21-11-4-3-5-12-21)17-20-10-8-15-25(20)16-19-9-6-7-13-22(19)24/h2-13,15H,1,14,16-18H2.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide?
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide has a molecular weight of 394.90 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenoxy-N-prop-2-enylacetamide is sourced from PubChem (CID 5030619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).