1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

C18H27N3O2 — CID 109389003

IUPAC1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-14(10-19)7-9-15/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23)
InChIKeyIPEIEQBINVIOKR-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.96
Rot. Bonds6

About 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea

1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (PubChem CID 109389003) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
PubChem CID109389003
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
SMILESCC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-14(10-19)7-9-15/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23)
InChIKeyIPEIEQBINVIOKR-UHFFFAOYSA-N
XLogP2.96
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
CID 97326681
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
2-[(4-cyanophenyl)methylsulfanyl]-N-(3-hydroxy-2,2,4-trimethylpentyl)acetamide
CID 109380738
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514
4-chloro-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 63307623
3-chloro-N-[1-(4-cyanophenyl)ethyl]propanamide
CID 43698287
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
2-(3-cyanophenyl)-N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methylpropanamide
CID 109381254
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea (CID 109389003) is 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is CC(NC(=O)NCC(C)(C)C(O)C(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
The InChIKey is IPEIEQBINVIOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-14(10-19)7-9-15/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea?
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea has a molecular weight of 317.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea is sourced from PubChem (CID 109389003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).