2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide

C26H26ClN5O3 — CID 85123301

IUPAC2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCON=C1CCCN1c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H26ClN5O3/c1-35-31-23-8-5-17-32(23)22-15-13-20(14-16-22)28-25(33)24(18-6-3-2-4-7-18)30-26(34)29-21-11-9-19(27)10-12-21/h2-4,6-7,9-16,24H,5,8,17H2,1H3,(H,28,33)(H2,29,30,34)
InChIKeyBNEJWBQQDFVFMN-UHFFFAOYSA-N
MW491.98 g/mol
LogP5.40
Rot. Bonds7

About 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide (PubChem CID 85123301) has the molecular formula C26H26ClN5O3 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
PubChem CID85123301
Molecular FormulaC26H26ClN5O3
Molecular Weight491.98 g/mol
Exact Mass491.17
IUPAC Name2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
SMILESCON=C1CCCN1c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C26H26ClN5O3/c1-35-31-23-8-5-17-32(23)22-15-13-20(14-16-22)28-25(33)24(18-6-3-2-4-7-18)30-26(34)29-21-11-9-19(27)10-12-21/h2-4,6-7,9-16,24H,5,8,17H2,1H3,(H,28,33)(H2,29,30,34)
InChIKeyBNEJWBQQDFVFMN-UHFFFAOYSA-N
XLogP5.40
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 21088813
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
CID 131738098
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(2-sulfanylidenepyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 12992876
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68696137
2-[(4-chlorophenyl)carbamoylamino]-N-[2-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697724
2-[(4-chlorophenyl)carbamoylamino]-N-[6-fluoro-4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68697720
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide
CID 21088795
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
1-(4-chlorophenyl)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 174499120

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide (CID 85123301) is 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide is CON=C1CCCN1c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
The InChIKey is BNEJWBQQDFVFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O3/c1-35-31-23-8-5-17-32(23)22-15-13-20(14-16-22)28-25(33)24(18-6-3-2-4-7-18)30-26(34)29-21-11-9-19(27)10-12-21/h2-4,6-7,9-16,24H,5,8,17H2,1H3,(H,28,33)(H2,29,30,34).
What are the key properties of 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide?
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide has a molecular weight of 491.98 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 85123301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).