1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea

C33H42N6O2 — CID 11364931

IUPAC1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H42N6O2/c1-33(2,3)36-32(41)35-28-24-27(31(40)39-18-16-34-17-19-39)14-15-29(28)37-20-22-38(23-21-37)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,24,30,34H,16-23H2,1-3H3,(H2,35,36,41)
InChIKeyFOZPXJCUXQNTDM-UHFFFAOYSA-N
MW554.74 g/mol
LogP4.56
Rot. Bonds6

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

1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea (PubChem CID 11364931) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
PubChem CID11364931
Molecular FormulaC33H42N6O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H42N6O2/c1-33(2,3)36-32(41)35-28-24-27(31(40)39-18-16-34-17-19-39)14-15-29(28)37-20-22-38(23-21-37)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,24,30,34H,16-23H2,1-3H3,(H2,35,36,41)
InChIKeyFOZPXJCUXQNTDM-UHFFFAOYSA-N
XLogP4.56
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.74
LogP ≤ 54.56
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-(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
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
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-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695
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-tert-butylurea?
The IUPAC name of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea (CID 11364931) is 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea is CC(C)(C)NC(=O)Nc1cc(C(=O)N2CCNCC2)ccc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea?
The InChIKey is FOZPXJCUXQNTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-33(2,3)36-32(41)35-28-24-27(31(40)39-18-16-34-17-19-39)14-15-29(28)37-20-22-38(23-21-37)30(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-15,24,30,34H,16-23H2,1-3H3,(H2,35,36,41).
What are the key properties of 1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea?
1-[2-(4-benzhydrylpiperazin-1-yl)-5-(piperazine-1-carbonyl)phenyl]-3-tert-butylurea has a molecular weight of 554.74 g/mol, XLogP of 4.56, 6 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-tert-butylurea is sourced from PubChem (CID 11364931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).