3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea

C19H22ClN3O3 — CID 55833254

IUPAC3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cccnc2)CC2CCCO2)cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-25-18-7-6-15(10-17(18)20)22-19(24)23(13-16-5-3-9-26-16)12-14-4-2-8-21-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,24)
InChIKeyJBISABPWOIPSAF-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.96
Rot. Bonds6

About 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea

3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea (PubChem CID 55833254) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
PubChem CID55833254
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cccnc2)CC2CCCO2)cc1Cl
InChIInChI=1S/C19H22ClN3O3/c1-25-18-7-6-15(10-17(18)20)22-19(24)23(13-16-5-3-9-26-16)12-14-4-2-8-21-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,24)
InChIKeyJBISABPWOIPSAF-UHFFFAOYSA-N
XLogP3.96
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-3-[[oxolan-2-ylmethyl(pyridin-3-ylmethyl)carbamoyl]amino]benzamide
CID 55834532
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-3-ylmethyl)urea
CID 52504290
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
1-[[(2R)-oxolan-2-yl]methyl]-3-(6-piperidin-1-yl-3-pyridinyl)-1-(pyridin-3-ylmethyl)urea
CID 52518364
3-acetamido-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 55900018
(2R)-N-[3-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153329
(2R)-N-[3-[[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)carbamoyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 95153327
3-[6-(4-fluorophenoxy)-3-pyridinyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55835045
3,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)benzamide
CID 51121582
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 51119090

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea (CID 55833254) is 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2cccnc2)CC2CCCO2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
The InChIKey is JBISABPWOIPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-25-18-7-6-15(10-17(18)20)22-19(24)23(13-16-5-3-9-26-16)12-14-4-2-8-21-11-14/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,24).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea?
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea has a molecular weight of 375.86 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 55833254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).