1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea

C15H23N3O2 — CID 165450407

IUPAC1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
SMILESCC(C)CNC(=O)NCC1NCCOc2ccccc21
InChIInChI=1S/C15H23N3O2/c1-11(2)9-17-15(19)18-10-13-12-5-3-4-6-14(12)20-8-7-16-13/h3-6,11,13,16H,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyQNBPGWBPFGDQAX-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.66
Rot. Bonds4

About 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea

1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea (PubChem CID 165450407) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
PubChem CID165450407
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea
SMILESCC(C)CNC(=O)NCC1NCCOc2ccccc21
InChIInChI=1S/C15H23N3O2/c1-11(2)9-17-15(19)18-10-13-12-5-3-4-6-14(12)20-8-7-16-13/h3-6,11,13,16H,7-10H2,1-2H3,(H2,17,18,19)
InChIKeyQNBPGWBPFGDQAX-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea?
The IUPAC name of 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea (CID 165450407) is 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea.
What is the SMILES notation for 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea?
The canonical SMILES for 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea is CC(C)CNC(=O)NCC1NCCOc2ccccc21.
What is the InChIKey of 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea?
The InChIKey is QNBPGWBPFGDQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(2)9-17-15(19)18-10-13-12-5-3-4-6-14(12)20-8-7-16-13/h3-6,11,13,16H,7-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea?
1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea has a molecular weight of 277.37 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(2,3,4,5-tetrahydro-1,4-benzoxazepin-5-ylmethyl)urea is sourced from PubChem (CID 165450407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).