3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

C15H21N3O — CID 2328265

IUPAC3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCNC(=O)N(C1=NCCCCC1)c1ccc(C)cc1
InChIInChI=1S/C15H21N3O/c1-12-7-9-13(10-8-12)18(15(19)16-2)14-6-4-3-5-11-17-14/h7-10H,3-6,11H2,1-2H3,(H,16,19)
InChIKeyLQZIYDVWSUZJFC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.11
Rot. Bonds1

About 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea

3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (PubChem CID 2328265) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
PubChem CID2328265
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea
SMILESCNC(=O)N(C1=NCCCCC1)c1ccc(C)cc1
InChIInChI=1S/C15H21N3O/c1-12-7-9-13(10-8-12)18(15(19)16-2)14-6-4-3-5-11-17-14/h7-10H,3-6,11H2,1-2H3,(H,16,19)
InChIKeyLQZIYDVWSUZJFC-UHFFFAOYSA-N
XLogP3.11
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea (CID 2328265) is 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is CNC(=O)N(C1=NCCCCC1)c1ccc(C)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
The InChIKey is LQZIYDVWSUZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-7-9-13(10-8-12)18(15(19)16-2)14-6-4-3-5-11-17-14/h7-10H,3-6,11H2,1-2H3,(H,16,19).
What are the key properties of 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea?
3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea has a molecular weight of 259.35 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-1-(3,4,5,6-tetrahydro-2H-azepin-7-yl)urea is sourced from PubChem (CID 2328265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).