1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea

C18H29N3O2 — CID 111103418

IUPAC1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCCC(O)(CC)CNC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-3-18(23,4-2)14-19-17(22)20-15-8-10-16(11-9-15)21-12-6-5-7-13-21/h8-11,23H,3-7,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyMDZHYUQKFADEIH-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.35
Rot. Bonds6

About 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea

1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 111103418) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea
PubChem CID111103418
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea
SMILESCCC(O)(CC)CNC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C18H29N3O2/c1-3-18(23,4-2)14-19-17(22)20-15-8-10-16(11-9-15)21-12-6-5-7-13-21/h8-11,23H,3-7,12-14H2,1-2H3,(H2,19,20,22)
InChIKeyMDZHYUQKFADEIH-UHFFFAOYSA-N
XLogP3.35
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
N-ethyl-2-[(4-piperidin-1-ylphenyl)carbamoylamino]acetamide
CID 86986680
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
2-methyl-3-[(4-pyrrolidin-1-ylphenyl)carbamoylamino]propanoic acid
CID 63179912
1-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(2,2-dimethylpropyl)urea
CID 110673110
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
N-[4-(azepan-1-yl)phenyl]-2-[(4-methoxyphenyl)carbamoylamino]acetamide
CID 17463645
N-propyl-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 47226004
N-butyl-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108505148
1-(4-piperidin-1-ylphenyl)-3-pyridin-4-ylurea
CID 110706498

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea (CID 111103418) is 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea is CCC(O)(CC)CNC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is MDZHYUQKFADEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-18(23,4-2)14-19-17(22)20-15-8-10-16(11-9-15)21-12-6-5-7-13-21/h8-11,23H,3-7,12-14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea?
1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 319.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-hydroxybutyl)-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 111103418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).