N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide

C22H22ClN3O3 — CID 172889490

IUPACN-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide
SMILESC=CC(=O)N1CCC[C@@H]1CC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-2-21(28)26-13-5-6-17(26)14-20(27)24-16-11-9-15(10-12-16)22(29)25-19-8-4-3-7-18(19)23/h2-4,7-12,17H,1,5-6,13-14H2,(H,24,27)(H,25,29)/t17-/m1/s1
InChIKeyPRPXVPMTFKYGRF-QGZVFWFLSA-N
MW411.89 g/mol
LogP4.10
Rot. Bonds6

About N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide

N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide (PubChem CID 172889490) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide
PubChem CID172889490
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide
SMILESC=CC(=O)N1CCC[C@@H]1CC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClN3O3/c1-2-21(28)26-13-5-6-17(26)14-20(27)24-16-11-9-15(10-12-16)22(29)25-19-8-4-3-7-18(19)23/h2-4,7-12,17H,1,5-6,13-14H2,(H,24,27)(H,25,29)/t17-/m1/s1
InChIKeyPRPXVPMTFKYGRF-QGZVFWFLSA-N
XLogP4.10
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 109043565
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N-(2-chlorophenyl)-4-(octanoylamino)benzamide
CID 171980600
N-(4-acetylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110861173
N-(2-chlorophenyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 19258058
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CID 56688132
N-(2-chlorophenyl)-4-(ethylamino)benzamide
CID 62167613
2-(benzenesulfonylmethyl)-N-(2-chlorophenyl)pyrrolidine-1-carboxamide
CID 90585795
N-(3-chloro-2-methylphenyl)-4-[[2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetyl]amino]benzamide
CID 46636062
N'-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108954901
N-(4-tert-butylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110858473
4-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 51170589

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide?
The IUPAC name of N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide (CID 172889490) is N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide is C=CC(=O)N1CCC[C@@H]1CC(=O)Nc1ccc(C(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide?
The InChIKey is PRPXVPMTFKYGRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-21(28)26-13-5-6-17(26)14-20(27)24-16-11-9-15(10-12-16)22(29)25-19-8-4-3-7-18(19)23/h2-4,7-12,17H,1,5-6,13-14H2,(H,24,27)(H,25,29)/t17-/m1/s1.
What are the key properties of N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide?
N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide has a molecular weight of 411.89 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[[2-[(2R)-1-prop-2-enoylpyrrolidin-2-yl]acetyl]amino]benzamide is sourced from PubChem (CID 172889490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).