1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea

C31H46N4O2 — CID 42700280

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H46N4O2/c1-6-7-17-35(31(37)32-30-27(24(2)3)14-11-15-28(30)25(4)5)18-16-29(36)34-21-19-33(20-22-34)23-26-12-9-8-10-13-26/h8-15,24-25H,6-7,16-23H2,1-5H3,(H,32,37)
InChIKeyIEYJEJQNLFAVEH-UHFFFAOYSA-N
MW506.74 g/mol
LogP6.30
Rot. Bonds11

About 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 42700280) has the molecular formula C31H46N4O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID42700280
Molecular FormulaC31H46N4O2
Molecular Weight506.74 g/mol
Exact Mass506.36
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C31H46N4O2/c1-6-7-17-35(31(37)32-30-27(24(2)3)14-11-15-28(30)25(4)5)18-16-29(36)34-21-19-33(20-22-34)23-26-12-9-8-10-13-26/h8-15,24-25H,6-7,16-23H2,1-5H3,(H,32,37)
InChIKeyIEYJEJQNLFAVEH-UHFFFAOYSA-N
XLogP6.30
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea with MolForge

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Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
CID 42700281
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N,4-dibutylbenzamide
CID 42700275
3-[2,6-di(propan-2-yl)phenyl]-1-heptyl-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]ethyl]urea
CID 22272724
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
CID 108949330
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656
3-(4-benzylpiperazin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
CID 108949326
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-pentylpyrazine-2-carboxamide
CID 3593463
1-(4-benzylpiperazin-1-yl)-5-methylhexan-1-one
CID 143244837
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109026983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea (CID 42700280) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea is CCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is IEYJEJQNLFAVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2/c1-6-7-17-35(31(37)32-30-27(24(2)3)14-11-15-28(30)25(4)5)18-16-29(36)34-21-19-33(20-22-34)23-26-12-9-8-10-13-26/h8-15,24-25H,6-7,16-23H2,1-5H3,(H,32,37).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 506.74 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 42700280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).