1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea

C37H42N6O2 — CID 11157724

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H42N6O2/c1-27-23-28(2)25-32(24-27)39-37(45)40-33-26-31(36(44)43-17-15-38-16-18-43)13-14-34(33)41-19-21-42(22-20-41)35(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-14,23-26,35,38H,15-22H2,1-2H3,(H2,39,40,45)
InChIKeyILVNPAHPRINGRZ-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.90
Rot. Bonds7

About 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 11157724) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
PubChem CID11157724
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1
InChIInChI=1S/C37H42N6O2/c1-27-23-28(2)25-32(24-27)39-37(45)40-33-26-31(36(44)43-17-15-38-16-18-43)13-14-34(33)41-19-21-42(22-20-41)35(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-14,23-26,35,38H,15-22H2,1-2H3,(H2,39,40,45)
InChIKeyILVNPAHPRINGRZ-UHFFFAOYSA-N
XLogP5.90
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
CID 11204200
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
CID 11364931
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-cyclopentylurea
CID 11376490
(E)-N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamoyl]-3-phenylprop-2-enamide
CID 11467776
N-[[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 11169744
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
CID 119418250
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
3-[[4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylphenyl)carbamoylamino]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23739271
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea (CID 11157724) is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2cc(C(=O)N3CCNCC3)ccc2N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is ILVNPAHPRINGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-27-23-28(2)25-32(24-27)39-37(45)40-33-26-31(36(44)43-17-15-38-16-18-43)13-14-34(33)41-19-21-42(22-20-41)35(29-9-5-3-6-10-29)30-11-7-4-8-12-30/h3-14,23-26,35,38H,15-22H2,1-2H3,(H2,39,40,45).
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea?
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 602.78 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 11157724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).