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

C27H38N4O2 — CID 42700281

IUPAC1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
SMILESCCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C27H38N4O2/c1-4-5-15-31(27(33)28-26-22(2)10-9-11-23(26)3)16-14-25(32)30-19-17-29(18-20-30)21-24-12-7-6-8-13-24/h6-13H,4-5,14-21H2,1-3H3,(H,28,33)
InChIKeyCMDDTTGYLMNZEQ-UHFFFAOYSA-N
MW450.63 g/mol
LogP4.67
Rot. Bonds9

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

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea (PubChem CID 42700281) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
PubChem CID42700281
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea
SMILESCCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C27H38N4O2/c1-4-5-15-31(27(33)28-26-22(2)10-9-11-23(26)3)16-14-25(32)30-19-17-29(18-20-30)21-24-12-7-6-8-13-24/h6-13H,4-5,14-21H2,1-3H3,(H,28,33)
InChIKeyCMDDTTGYLMNZEQ-UHFFFAOYSA-N
XLogP4.67
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(2,6-dimethylphenyl)-1-(2-phenylethyl)urea
CID 42699849
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 42700280
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N,4-dibutylbenzamide
CID 42700275
1-(4-benzylpiperazin-1-yl)-3-[butyl(methyl)amino]propan-1-one
CID 109026864
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-pentylpyrazine-2-carboxamide
CID 3593463
1-(4-benzylpiperazin-1-yl)-3-(propylamino)propan-1-one
CID 109011519
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656
3-(4-benzylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)-3-oxopropanamide
CID 108949330
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea (CID 42700281) is 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea is CCCCN(CCC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea?
The InChIKey is CMDDTTGYLMNZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-4-5-15-31(27(33)28-26-22(2)10-9-11-23(26)3)16-14-25(32)30-19-17-29(18-20-30)21-24-12-7-6-8-13-24/h6-13H,4-5,14-21H2,1-3H3,(H,28,33).
What are the key properties of 1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea?
1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-1-butyl-3-(2,6-dimethylphenyl)urea has a molecular weight of 450.63 g/mol, XLogP of 4.67, 9 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-dimethylphenyl)urea is sourced from PubChem (CID 42700281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).