1-(azepan-3-yl)-3-(oxolan-2-yl)urea

C11H21N3O2 — CID 117234826

IUPAC1-(azepan-3-yl)-3-(oxolan-2-yl)urea
SMILESO=C(NC1CCCCNC1)NC1CCCO1
InChIInChI=1S/C11H21N3O2/c15-11(14-10-5-3-7-16-10)13-9-4-1-2-6-12-8-9/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyVECZSGBOJLTFHL-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.56
Rot. Bonds2

About 1-(azepan-3-yl)-3-(oxolan-2-yl)urea

1-(azepan-3-yl)-3-(oxolan-2-yl)urea (PubChem CID 117234826) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(azepan-3-yl)-3-(oxolan-2-yl)urea.

Molecular Properties

Compound Name1-(azepan-3-yl)-3-(oxolan-2-yl)urea
PubChem CID117234826
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name1-(azepan-3-yl)-3-(oxolan-2-yl)urea
SMILESO=C(NC1CCCCNC1)NC1CCCO1
InChIInChI=1S/C11H21N3O2/c15-11(14-10-5-3-7-16-10)13-9-4-1-2-6-12-8-9/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyVECZSGBOJLTFHL-UHFFFAOYSA-N
XLogP0.56
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclododecyl-3-(oxolan-2-yl)urea
CID 108887824
1-cyclopropyl-3-piperidin-3-ylurea
CID 62699673
1-cyclohexyl-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685110
1-(azepan-3-yl)-3-(oxan-2-ylmethyl)urea
CID 117235074
1-cyclobutyl-3-pyrrolidin-3-ylurea
CID 116658204
1-pyrrolidin-3-yl-3-[(3R)-pyrrolidin-3-yl]urea
CID 66630468
1-cyclopropyl-3-[(3R)-pyrrolidin-3-yl]urea
CID 79686058
N-[(3R)-pyrrolidin-3-yl]oxane-2-carboxamide
CID 79689498
2-methyl-N-[(3R)-piperidin-3-yl]propanamide;hydrochloride
CID 53256452
N-(azepan-3-yl)-3,5-dihydroxybenzamide
CID 107704994
N-[(3S)-piperidin-3-yl]piperidine-1-carboxamide
CID 104982501
3-(azepan-3-yl)-1,1-diethylurea
CID 79160886

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-3-(oxolan-2-yl)urea?
The IUPAC name of 1-(azepan-3-yl)-3-(oxolan-2-yl)urea (CID 117234826) is 1-(azepan-3-yl)-3-(oxolan-2-yl)urea.
What is the SMILES notation for 1-(azepan-3-yl)-3-(oxolan-2-yl)urea?
The canonical SMILES for 1-(azepan-3-yl)-3-(oxolan-2-yl)urea is O=C(NC1CCCCNC1)NC1CCCO1.
What is the InChIKey of 1-(azepan-3-yl)-3-(oxolan-2-yl)urea?
The InChIKey is VECZSGBOJLTFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c15-11(14-10-5-3-7-16-10)13-9-4-1-2-6-12-8-9/h9-10,12H,1-8H2,(H2,13,14,15).
What are the key properties of 1-(azepan-3-yl)-3-(oxolan-2-yl)urea?
1-(azepan-3-yl)-3-(oxolan-2-yl)urea has a molecular weight of 227.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-3-(oxolan-2-yl)urea is sourced from PubChem (CID 117234826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).