1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea

C13H18ClN3O2 — CID 56885160

IUPAC1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
SMILESO=C(NCC1CNCCOC1)Nc1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c14-11-3-1-2-4-12(11)17-13(18)16-8-10-7-15-5-6-19-9-10/h1-4,10,15H,5-9H2,(H2,16,17,18)
InChIKeyJBHOFGGNNHXAFQ-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.70
Rot. Bonds3

About 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea

1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea (PubChem CID 56885160) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
PubChem CID56885160
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
SMILESO=C(NCC1CNCCOC1)Nc1ccccc1Cl
InChIInChI=1S/C13H18ClN3O2/c14-11-3-1-2-4-12(11)17-13(18)16-8-10-7-15-5-6-19-9-10/h1-4,10,15H,5-9H2,(H2,16,17,18)
InChIKeyJBHOFGGNNHXAFQ-UHFFFAOYSA-N
XLogP1.70
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(6R)-1,4-oxazepan-6-yl]methyl]-3-(2-phenoxyphenyl)urea
CID 95715396
1-(1,4-oxazepan-6-ylmethyl)-3-(2-phenoxyphenyl)urea;hydrochloride
CID 154886800
1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
CID 95729791
1-[(2-methylphenyl)methyl]-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56917216
1-(2-chlorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628893
1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 27138030
1-(2-hydroxyphenyl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117235769
3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
CID 130114802
1-(2-chlorophenyl)-3-(4-morpholin-2-ylphenyl)urea;hydrochloride
CID 67241922
1-[[(6R)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 95721192
1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 95721190

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea?
The IUPAC name of 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea (CID 56885160) is 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea is O=C(NCC1CNCCOC1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea?
The InChIKey is JBHOFGGNNHXAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c14-11-3-1-2-4-12(11)17-13(18)16-8-10-7-15-5-6-19-9-10/h1-4,10,15H,5-9H2,(H2,16,17,18).
What are the key properties of 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea?
1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea has a molecular weight of 283.76 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea is sourced from PubChem (CID 56885160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).