1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea

C15H23N3O2 — CID 95729791

IUPAC1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
SMILESCc1ccccc1CNC(=O)NC[C@H]1CNCCOC1
InChIInChI=1S/C15H23N3O2/c1-12-4-2-3-5-14(12)10-18-15(19)17-9-13-8-16-6-7-20-11-13/h2-5,13,16H,6-11H2,1H3,(H2,17,18,19)/t13-/m1/s1
InChIKeyZZYJLBNWQKKSQJ-CYBMUJFWSA-N
MW277.37 g/mol
LogP1.03
Rot. Bonds4

About 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea

1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea (PubChem CID 95729791) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
PubChem CID95729791
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
SMILESCc1ccccc1CNC(=O)NC[C@H]1CNCCOC1
InChIInChI=1S/C15H23N3O2/c1-12-4-2-3-5-14(12)10-18-15(19)17-9-13-8-16-6-7-20-11-13/h2-5,13,16H,6-11H2,1H3,(H2,17,18,19)/t13-/m1/s1
InChIKeyZZYJLBNWQKKSQJ-CYBMUJFWSA-N
XLogP1.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methyl]-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56917216
1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56885160
benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
CID 130114802
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
2-(2-methylphenyl)-N-(morpholin-2-ylmethyl)acetamide
CID 43602980
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
3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
1-(azetidin-3-ylmethyl)-3-benzylurea
CID 117235420
1-(naphthalen-1-ylmethyl)-3-(piperidin-4-ylmethyl)urea
CID 22719668
1-[(2-methylphenyl)methyl]-3-[(2-propan-2-yloxan-3-yl)methyl]urea
CID 136513367

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea?
The IUPAC name of 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea (CID 95729791) is 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea is Cc1ccccc1CNC(=O)NC[C@H]1CNCCOC1.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea?
The InChIKey is ZZYJLBNWQKKSQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12-4-2-3-5-14(12)10-18-15(19)17-9-13-8-16-6-7-20-11-13/h2-5,13,16H,6-11H2,1H3,(H2,17,18,19)/t13-/m1/s1.
What are the key properties of 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea?
1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea has a molecular weight of 277.37 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea is sourced from PubChem (CID 95729791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).