1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea

C15H31N3O2 — CID 95721190

IUPAC1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NC[C@@H]1CNCCOC1
InChIInChI=1S/C15H31N3O2/c1-14(2,3)11-15(4,5)18-13(19)17-9-12-8-16-6-7-20-10-12/h12,16H,6-11H2,1-5H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyZREBMEHVHSHLLC-LBPRGKRZSA-N
MW285.43 g/mol
LogP1.74
Rot. Bonds4

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

1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (PubChem CID 95721190) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.

Molecular Properties

Compound Name1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
PubChem CID95721190
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Name1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
SMILESCC(C)(C)CC(C)(C)NC(=O)NC[C@@H]1CNCCOC1
InChIInChI=1S/C15H31N3O2/c1-14(2,3)11-15(4,5)18-13(19)17-9-12-8-16-6-7-20-10-12/h12,16H,6-11H2,1-5H3,(H2,17,18,19)/t12-/m0/s1
InChIKeyZREBMEHVHSHLLC-LBPRGKRZSA-N
XLogP1.74
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea with MolForge

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Related Compounds

1-[[(6R)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 95721192
1-[(2-methylphenyl)methyl]-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56917216
1-[(2-methylphenyl)methyl]-3-[[(6R)-1,4-oxazepan-6-yl]methyl]urea
CID 95729791
1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56885160
1-[[(6R)-1,4-oxazepan-6-yl]methyl]-3-(2-phenoxyphenyl)urea
CID 95715396
3,5-dichloro-4-methyl-N-[[(6R)-1,4-oxazepan-6-yl]methyl]benzamide
CID 97193785
2-piperidin-3-yl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 62688845
1-(1,4-oxazepan-6-ylmethyl)-3-(2-phenoxyphenyl)urea;hydrochloride
CID 154886800
2,2-dimethyl-N-(pyrrolidin-3-ylmethyl)propanamide
CID 58790353
benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
CID 130114802
1-tert-butyl-3-(piperidin-4-ylmethyl)urea
CID 28786559
3,6-dimethyl-N-(1,4-oxazepan-6-ylmethyl)-1-benzofuran-2-carboxamide
CID 70718090

Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The IUPAC name of 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea (CID 95721190) is 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea.
What is the SMILES notation for 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The canonical SMILES for 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is CC(C)(C)CC(C)(C)NC(=O)NC[C@@H]1CNCCOC1.
What is the InChIKey of 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
The InChIKey is ZREBMEHVHSHLLC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-14(2,3)11-15(4,5)18-13(19)17-9-12-8-16-6-7-20-10-12/h12,16H,6-11H2,1-5H3,(H2,17,18,19)/t12-/m0/s1.
What are the key properties of 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea?
1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea has a molecular weight of 285.43 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-1,4-oxazepan-6-yl]methyl]-3-(2,4,4-trimethylpentan-2-yl)urea is sourced from PubChem (CID 95721190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).