1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea

C23H30N4O3 — CID 55808937

IUPAC1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESO=C(NC1CCN(c2ccccn2)CC1)N(Cc1ccccc1O)CC1CCCO1
InChIInChI=1S/C23H30N4O3/c28-21-8-2-1-6-18(21)16-27(17-20-7-5-15-30-20)23(29)25-19-10-13-26(14-11-19)22-9-3-4-12-24-22/h1-4,6,8-9,12,19-20,28H,5,7,10-11,13-17H2,(H,25,29)
InChIKeyQRGVNZVKHZMHRH-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea

1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea (PubChem CID 55808937) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
PubChem CID55808937
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
SMILESO=C(NC1CCN(c2ccccn2)CC1)N(Cc1ccccc1O)CC1CCCO1
InChIInChI=1S/C23H30N4O3/c28-21-8-2-1-6-18(21)16-27(17-20-7-5-15-30-20)23(29)25-19-10-13-26(14-11-19)22-9-3-4-12-24-22/h1-4,6,8-9,12,19-20,28H,5,7,10-11,13-17H2,(H,25,29)
InChIKeyQRGVNZVKHZMHRH-UHFFFAOYSA-N
XLogP3.15
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(oxolan-2-ylmethyl)-3-[(1-pyridin-2-ylpiperidin-4-yl)methyl]urea
CID 91812788
N-[3-[[(2-hydroxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]pyridine-4-carboxamide
CID 52512224
N-[(2-hydroxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2-phenoxyacetamide
CID 60520005
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 55808906
1-cyclopropyl-1-(oxolan-3-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 87007472
1-[(2-hydroxyphenyl)methyl]-3-[3-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95303946
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 55770012
N-[(2-hydroxyphenyl)methyl]-3,5-dimethyl-N-(oxolan-2-ylmethyl)benzamide
CID 60520041
2,2-difluoro-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 103514862
2-morpholin-2-yl-N-(1-pyridin-2-ylpiperidin-4-yl)acetamide
CID 119854511
3-[(2-chlorophenyl)methyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
CID 121499245
N-[(2-hydroxyphenyl)methyl]-1,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carboxamide
CID 95771309

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea (CID 55808937) is 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea is O=C(NC1CCN(c2ccccn2)CC1)N(Cc1ccccc1O)CC1CCCO1.
What is the InChIKey of 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
The InChIKey is QRGVNZVKHZMHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c28-21-8-2-1-6-18(21)16-27(17-20-7-5-15-30-20)23(29)25-19-10-13-26(14-11-19)22-9-3-4-12-24-22/h1-4,6,8-9,12,19-20,28H,5,7,10-11,13-17H2,(H,25,29).
What are the key properties of 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea?
1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea has a molecular weight of 410.52 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-pyridin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 55808937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).