1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea

C23H36N4O2 — CID 55816831

IUPAC1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2N2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-3-18(4-2)22(28)27-16-12-19(13-17-27)24-23(29)25-20-10-6-7-11-21(20)26-14-8-5-9-15-26/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,29)
InChIKeyIYZHNSQUOOXOMO-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.23
Rot. Bonds6

About 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea (PubChem CID 55816831) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea
PubChem CID55816831
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2N2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-3-18(4-2)22(28)27-16-12-19(13-17-27)24-23(29)25-20-10-6-7-11-21(20)26-14-8-5-9-15-26/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,29)
InChIKeyIYZHNSQUOOXOMO-UHFFFAOYSA-N
XLogP4.23
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
CID 56557001
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[2-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 55699121
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
1-(4-bromo-2-chlorophenyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 52662196
1-[2-(azepan-1-yl)phenyl]-3-propylurea
CID 47201899
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 71940469
N-[1-(2-ethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60550291
1-(2-ethoxy-4-fluorophenyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 55819670
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
1-propyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 47107994
N-[1-(2,2-diphenylacetyl)piperidin-4-yl]-2-ethylbutanamide
CID 108555568

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea (CID 55816831) is 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea is CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2N2CCCCC2)CC1.
What is the InChIKey of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea?
The InChIKey is IYZHNSQUOOXOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-18(4-2)22(28)27-16-12-19(13-17-27)24-23(29)25-20-10-6-7-11-21(20)26-14-8-5-9-15-26/h6-7,10-11,18-19H,3-5,8-9,12-17H2,1-2H3,(H2,24,25,29).
What are the key properties of 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea?
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea has a molecular weight of 400.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 55816831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).