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

C18H27N3O2 — CID 97326681

IUPAC1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-7-14(9-15)10-19/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23)/t13-,16+/m0/s1
InChIKeyKVOVGIVLFSNDKC-XJKSGUPXSA-N
MW317.43 g/mol
LogP2.96
Rot. Bonds6

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

1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (PubChem CID 97326681) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
PubChem CID97326681
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea
SMILESCC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1
InChIInChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-7-14(9-15)10-19/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23)/t13-,16+/m0/s1
InChIKeyKVOVGIVLFSNDKC-XJKSGUPXSA-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-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(1-phenylethyl)urea
CID 109389617
2-(3-cyanophenyl)-N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methylpropanamide
CID 109381254
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 95969459
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(2R,4R)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97086720
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
2-[1-(3-cyanophenyl)ethylamino]ethylurea
CID 83110158
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103921714
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
1-[1-(3-cyanophenyl)ethyl]-3-[4-(2-methyl-4-pyridinyl)phenyl]urea
CID 67053091
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-(1-cyclopentylpiperidin-4-yl)urea
CID 97088779

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The IUPAC name of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea (CID 97326681) is 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea.
What is the SMILES notation for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The canonical SMILES for 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is CC(C)[C@@H](O)C(C)(C)CNC(=O)N[C@@H](C)c1cccc(C#N)c1.
What is the InChIKey of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
The InChIKey is KVOVGIVLFSNDKC-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-12(2)16(22)18(4,5)11-20-17(23)21-13(3)15-8-6-7-14(9-15)10-19/h6-9,12-13,16,22H,11H2,1-5H3,(H2,20,21,23)/t13-,16+/m0/s1.
What are the key properties of 1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea?
1-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-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-[(1S)-1-(3-cyanophenyl)ethyl]-3-[(3R)-3-hydroxy-2,2,4-trimethylpentyl]urea is sourced from PubChem (CID 97326681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).