1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

C14H19ClN2O3 — CID 78929604

IUPAC1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2(O)CCOCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10-2-3-11(8-12(10)15)17-13(18)16-9-14(19)4-6-20-7-5-14/h2-3,8,19H,4-7,9H2,1H3,(H2,16,17,18)
InChIKeyJVUFFCVOKVFATG-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.31
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea

1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (PubChem CID 78929604) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
PubChem CID78929604
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)NCC2(O)CCOCC2)cc1Cl
InChIInChI=1S/C14H19ClN2O3/c1-10-2-3-11(8-12(10)15)17-13(18)16-9-14(19)4-6-20-7-5-14/h2-3,8,19H,4-7,9H2,1H3,(H2,16,17,18)
InChIKeyJVUFFCVOKVFATG-UHFFFAOYSA-N
XLogP2.31
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[(3S)-3-hydroxyoxolan-3-yl]methyl]urea
CID 129397875
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 79040021
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
1-(4-bromophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936206
1-(2,3-dihydro-1H-inden-5-yl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936269
N'-(3-chloro-4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]oxamide
CID 90534235
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-(2,3-dichlorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936237
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(3-bromo-4-methylphenyl)-3-[[4-(hydroxymethyl)oxan-4-yl]methyl]urea
CID 110310322
1-(3-chloro-2-fluorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936276

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea (CID 78929604) is 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is Cc1ccc(NC(=O)NCC2(O)CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
The InChIKey is JVUFFCVOKVFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-10-2-3-11(8-12(10)15)17-13(18)16-9-14(19)4-6-20-7-5-14/h2-3,8,19H,4-7,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea has a molecular weight of 298.77 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea is sourced from PubChem (CID 78929604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).