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

C37H42N6O2 — CID 11204200

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C37H42N6O2/c1-28(29-11-5-2-6-12-29)39-37(45)40-33-27-32(36(44)43-21-19-38-20-22-43)17-18-34(33)41-23-25-42(26-24-41)35(30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-18,27-28,35,38H,19-26H2,1H3,(H2,39,40,45)
InChIKeyFZMBGHRTFWIPNR-UHFFFAOYSA-N
MW602.78 g/mol
LogP5.53
Rot. Bonds8

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

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea (PubChem CID 11204200) 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-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
PubChem CID11204200
Molecular FormulaC37H42N6O2
Molecular Weight602.78 g/mol
Exact Mass602.34
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C37H42N6O2/c1-28(29-11-5-2-6-12-29)39-37(45)40-33-27-32(36(44)43-21-19-38-20-22-43)17-18-34(33)41-23-25-42(26-24-41)35(30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-18,27-28,35,38H,19-26H2,1H3,(H2,39,40,45)
InChIKeyFZMBGHRTFWIPNR-UHFFFAOYSA-N
XLogP5.53
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.78
LogP ≤ 55.53
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-tert-butylurea
CID 11364931
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11157724
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
4-(4-benzhydrylpiperazin-1-yl)-3-[(3,5-dimethylphenyl)carbamoylamino]benzamide
CID 11249599
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 23966557
4-(4-benzhydrylpiperazin-1-yl)-N-[2-(dimethylamino)ethyl]-3-(methylcarbamoylamino)benzamide
CID 142948719
N-[(1S)-1-phenylethyl]-1,4,7,10-tetrazacyclododecane-1-carboxamide
CID 102420042
N-(1-phenylethyl)piperazine-1-carboxamide
CID 22011928
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea (CID 11204200) is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea?
The InChIKey is FZMBGHRTFWIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-28(29-11-5-2-6-12-29)39-37(45)40-33-27-32(36(44)43-21-19-38-20-22-43)17-18-34(33)41-23-25-42(26-24-41)35(30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-18,27-28,35,38H,19-26H2,1H3,(H2,39,40,45).
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea?
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-(1-phenylethyl)urea has a molecular weight of 602.78 g/mol, XLogP of 5.53, 8 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-(1-phenylethyl)urea is sourced from PubChem (CID 11204200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).