4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide

C26H27ClN6O2 — CID 135960707

IUPAC4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H27ClN6O2/c1-18-7-5-6-10-22(18)30-25(31-24(28)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)26(35)29-21-13-11-20(27)12-14-21/h2-14,23H,15-17H2,1H3,(H,29,35)(H3,28,30,31,34)
InChIKeyRZWJRHSLQGOBCM-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.90
Rot. Bonds3

About 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide

4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide (PubChem CID 135960707) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide
PubChem CID135960707
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide
SMILESCc1ccccc1/N=C(\NC(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIInChI=1S/C26H27ClN6O2/c1-18-7-5-6-10-22(18)30-25(31-24(28)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)26(35)29-21-13-11-20(27)12-14-21/h2-14,23H,15-17H2,1H3,(H,29,35)(H3,28,30,31,34)
InChIKeyRZWJRHSLQGOBCM-UHFFFAOYSA-N
XLogP4.90
TPSA103.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-acetamide
CID 10369336
1-(4-Chloro-phenyl)-3-{1-[2-(4-methyl-piperazin-1-yl)-2-oxo-ethyl]-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl}-urea
CID 10392653
ST51035134
CID 3436734
3-(4-Chloro-2-methylphenyl)-1,1-dibenzylurea
CID 4295485
N-(4-chlorophenyl)-3-methyl-3-phenylpiperidine-1-carboxamide
CID 44555473
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-chlorophenyl)urea
CID 15989688
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N-ethyl-acetamide
CID 10005779
1-(4-chlorophenyl)-3-(1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)urea
CID 10070677
1-(4-Chloro-phenyl)-3-((S)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10070678
1-(4-Chloro-phenyl)-3-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-urea
CID 10319892
2-{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-5-phenyl-2,3-dihydro-benzo[e][1,4]diazepin-1-yl}-N,N-diethyl-propionamide
CID 10346957
N-(4-chlorophenyl)-4-(N'-cyano-N-o-tolylcarbamimidoyl)-2-phenylpiperazine-1-carboxamide
CID 23649368

Frequently Asked Questions

What is the IUPAC name of 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide (CID 135960707) is 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide is Cc1ccccc1/N=C(\NC(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1.
What is the InChIKey of 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide?
The InChIKey is RZWJRHSLQGOBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-18-7-5-6-10-22(18)30-25(31-24(28)34)32-15-16-33(23(17-32)19-8-3-2-4-9-19)26(35)29-21-13-11-20(27)12-14-21/h2-14,23H,15-17H2,1H3,(H,29,35)(H3,28,30,31,34).
What are the key properties of 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide?
4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 4.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-carbamoyl-N'-(2-methylphenyl)carbamimidoyl]-N-(4-chlorophenyl)-2-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 135960707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).