(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride

C25H25Cl2N5O2 — CID 131738098

IUPAC(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
SMILESCl.[H]/N=C1\CCCN1c1ccc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H24ClN5O2.ClH/c26-18-8-10-20(11-9-18)29-25(33)30-23(17-5-2-1-3-6-17)24(32)28-19-12-14-21(15-13-19)31-16-4-7-22(31)27;/h1-3,5-6,8-15,23,27H,4,7,16H2,(H,28,32)(H2,29,30,33);1H/b27-22+;/t23-;/m1./s1
InChIKeyIGLMCMXOMIJTAV-OGEWKUFNSA-N
MW498.41 g/mol
LogP5.84
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride (PubChem CID 131738098) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
PubChem CID131738098
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride
SMILESCl.[H]/N=C1\CCCN1c1ccc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H24ClN5O2.ClH/c26-18-8-10-20(11-9-18)29-25(33)30-23(17-5-2-1-3-6-17)24(32)28-19-12-14-21(15-13-19)31-16-4-7-22(31)27;/h1-3,5-6,8-15,23,27H,4,7,16H2,(H,28,32)(H2,29,30,33);1H/b27-22+;/t23-;/m1./s1
InChIKeyIGLMCMXOMIJTAV-OGEWKUFNSA-N
XLogP5.84
TPSA97.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-iminopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 11754720
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-methoxyiminopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 85123301
(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-imino-5-methyl-1,3,4-thiadiazol-3-yl)phenyl]-2-phenylacetamide
CID 21088795
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2,2-dimethylhydrazinyl)phenyl]-2-phenylacetamide
CID 90820759
[1-(2-fluorophenyl)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxoethyl] N-(4-chlorophenyl)carbamate
CID 21088824
[(1R)-2-[4-(2-iminopiperidin-1-yl)anilino]-2-oxo-1-phenylethyl] N-(5-chlorothiophen-2-yl)carbamate
CID 10368008
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(methylhydrazinylidene)cyclohexa-1,5-dien-1-yl]-2-phenylacetamide
CID 68696137
N-[2-(4-chloroanilino)-2-oxo-1-phenylethyl]benzamide
CID 15658553
1-(4-chlorophenyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]urea
CID 67164199

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride?
The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride (CID 131738098) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride is Cl.[H]/N=C1\CCCN1c1ccc(NC(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride?
The InChIKey is IGLMCMXOMIJTAV-OGEWKUFNSA-N. The full InChI is InChI=1S/C25H24ClN5O2.ClH/c26-18-8-10-20(11-9-18)29-25(33)30-23(17-5-2-1-3-6-17)24(32)28-19-12-14-21(15-13-19)31-16-4-7-22(31)27;/h1-3,5-6,8-15,23,27H,4,7,16H2,(H,28,32)(H2,29,30,33);1H/b27-22+;/t23-;/m1./s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride?
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride has a molecular weight of 498.41 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-iminopyrrolidin-1-yl)phenyl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 131738098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).