3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea

C15H21ClN2O3 — CID 91914983

IUPAC3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(C)CC2CCOCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-18(10-11-5-7-21-8-6-11)15(19)17-12-3-4-14(20-2)13(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyOAZLJBDSMRMXAD-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.24
Rot. Bonds4

About 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea

3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea (PubChem CID 91914983) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
PubChem CID91914983
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(C)CC2CCOCC2)cc1Cl
InChIInChI=1S/C15H21ClN2O3/c1-18(10-11-5-7-21-8-6-11)15(19)17-12-3-4-14(20-2)13(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyOAZLJBDSMRMXAD-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914988
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
1-methyl-3-(4-methylphenyl)-1-(oxan-4-ylmethyl)urea
CID 110875739
3-[(3-chloro-4-methoxyphenyl)carbamoyl-cyclopropylamino]propanoic acid
CID 61182925
N-(3-chloro-4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943532
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
3-[3-chloro-4-(difluoromethoxy)phenyl]-1-[(2-hydroxycyclopentyl)methyl]-1-methylurea
CID 109396930
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
3-(3,5-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875836
4-amino-N-(3-chloro-4-methoxyphenyl)cyclohexane-1-carboxamide
CID 54928597
1-(3-chloro-4-methoxyphenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913080
3-(3-chloro-4-cyclopentyloxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431508

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea (CID 91914983) is 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea is COc1ccc(NC(=O)N(C)CC2CCOCC2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea?
The InChIKey is OAZLJBDSMRMXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-18(10-11-5-7-21-8-6-11)15(19)17-12-3-4-14(20-2)13(16)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,17,19).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea?
3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea has a molecular weight of 312.80 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-methyl-1-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 91914983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).