3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

C16H23N3O2 — CID 97084993

IUPAC3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
SMILESO=C(N[C@@H]1C=CCCC1)N(CCCO)Cc1ccncc1
InChIInChI=1S/C16H23N3O2/c20-12-4-11-19(13-14-7-9-17-10-8-14)16(21)18-15-5-2-1-3-6-15/h2,5,7-10,15,20H,1,3-4,6,11-13H2,(H,18,21)/t15-/m1/s1
InChIKeyZVPUEAYMRRGZEC-OAHLLOKOSA-N
MW289.38 g/mol
LogP2.08
Rot. Bonds6

About 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea

3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea (PubChem CID 97084993) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
PubChem CID97084993
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
SMILESO=C(N[C@@H]1C=CCCC1)N(CCCO)Cc1ccncc1
InChIInChI=1S/C16H23N3O2/c20-12-4-11-19(13-14-7-9-17-10-8-14)16(21)18-15-5-2-1-3-6-15/h2,5,7-10,15,20H,1,3-4,6,11-13H2,(H,18,21)/t15-/m1/s1
InChIKeyZVPUEAYMRRGZEC-OAHLLOKOSA-N
XLogP2.08
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 97226906
1-(3-hydroxypropyl)-3-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-1-(pyridin-4-ylmethyl)urea
CID 97226968
1-benzyl-3-cyclohex-3-en-1-yl-1-(3-hydroxypropyl)urea
CID 75429933
3-(2-chlorophenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 71974542
3-(2-chloro-4,6-dimethylphenyl)-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea
CID 74246739
2-[cyclopentyl(pyridin-4-ylmethyl)amino]ethanol
CID 62014276
N-(3-methoxypropyl)-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
CID 56782285
3-[acetyl(pyridin-4-ylmethyl)amino]-N-cyclopropylpropanamide
CID 113120535
(1S)-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 97329073
3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
CID 167844457
N-ethyl-N-(3-hydroxypropyl)-2-pyridin-4-ylacetamide
CID 115997546
3-[(1R,2R)-2-hydroxycyclohexyl]-1-(3-hydroxypropyl)-1-(naphthalen-1-ylmethyl)urea
CID 122567269

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The IUPAC name of 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea (CID 97084993) is 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea is O=C(N[C@@H]1C=CCCC1)N(CCCO)Cc1ccncc1.
What is the InChIKey of 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
The InChIKey is ZVPUEAYMRRGZEC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O2/c20-12-4-11-19(13-14-7-9-17-10-8-14)16(21)18-15-5-2-1-3-6-15/h2,5,7-10,15,20H,1,3-4,6,11-13H2,(H,18,21)/t15-/m1/s1.
What are the key properties of 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea?
3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea has a molecular weight of 289.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-cyclohex-2-en-1-yl]-1-(3-hydroxypropyl)-1-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 97084993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).