3-(azepan-3-yl)-1,1-diethylurea

C11H23N3O — CID 79160886

IUPAC3-(azepan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCCCNC1
InChIInChI=1S/C11H23N3O/c1-3-14(4-2)11(15)13-10-7-5-6-8-12-9-10/h10,12H,3-9H2,1-2H3,(H,13,15)
InChIKeyZXVYQTMBEVYARH-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.18
Rot. Bonds3

About 3-(azepan-3-yl)-1,1-diethylurea

3-(azepan-3-yl)-1,1-diethylurea (PubChem CID 79160886) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-(azepan-3-yl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(azepan-3-yl)-1,1-diethylurea
PubChem CID79160886
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name3-(azepan-3-yl)-1,1-diethylurea
SMILESCCN(CC)C(=O)NC1CCCCNC1
InChIInChI=1S/C11H23N3O/c1-3-14(4-2)11(15)13-10-7-5-6-8-12-9-10/h10,12H,3-9H2,1-2H3,(H,13,15)
InChIKeyZXVYQTMBEVYARH-UHFFFAOYSA-N
XLogP1.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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3-cyclohexyl-1-ethyl-1-(2-methylprop-2-enyl)urea
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3-cyclohexyl-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 79386772
3-cyclohexyl-1-methyl-1-pyrrolidin-3-ylurea
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(2R)-2-amino-N-piperidin-3-ylbutanamide
CID 131134417
3-cyclopentyl-1-[3-(dimethylamino)propyl]-1-ethylurea
CID 102974783
N',N'-dimethyl-N-piperidin-3-ylpropanediamide
CID 119424705
3-cyclopentyl-1-(2-ethoxyethyl)-1-ethylurea
CID 115618266
3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,1-diethylurea
CID 108563875
3-ethyl-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 103866507

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-3-yl)-1,1-diethylurea?
The IUPAC name of 3-(azepan-3-yl)-1,1-diethylurea (CID 79160886) is 3-(azepan-3-yl)-1,1-diethylurea.
What is the SMILES notation for 3-(azepan-3-yl)-1,1-diethylurea?
The canonical SMILES for 3-(azepan-3-yl)-1,1-diethylurea is CCN(CC)C(=O)NC1CCCCNC1.
What is the InChIKey of 3-(azepan-3-yl)-1,1-diethylurea?
The InChIKey is ZXVYQTMBEVYARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-3-14(4-2)11(15)13-10-7-5-6-8-12-9-10/h10,12H,3-9H2,1-2H3,(H,13,15).
What are the key properties of 3-(azepan-3-yl)-1,1-diethylurea?
3-(azepan-3-yl)-1,1-diethylurea has a molecular weight of 213.32 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-3-yl)-1,1-diethylurea is sourced from PubChem (CID 79160886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).