1-(1-cyanocycloheptyl)-3-propylurea

C12H21N3O — CID 61124420

IUPAC1-(1-cyanocycloheptyl)-3-propylurea
SMILESCCCNC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H21N3O/c1-2-9-14-11(16)15-12(10-13)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,14,15,16)
InChIKeyDUYIHAGTOXHYQK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.31
Rot. Bonds3

About 1-(1-cyanocycloheptyl)-3-propylurea

1-(1-cyanocycloheptyl)-3-propylurea (PubChem CID 61124420) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-(1-cyanocycloheptyl)-3-propylurea.

Molecular Properties

Compound Name1-(1-cyanocycloheptyl)-3-propylurea
PubChem CID61124420
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-(1-cyanocycloheptyl)-3-propylurea
SMILESCCCNC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C12H21N3O/c1-2-9-14-11(16)15-12(10-13)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,14,15,16)
InChIKeyDUYIHAGTOXHYQK-UHFFFAOYSA-N
XLogP2.31
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyanocycloheptyl)-3-propylurea?
The IUPAC name of 1-(1-cyanocycloheptyl)-3-propylurea (CID 61124420) is 1-(1-cyanocycloheptyl)-3-propylurea.
What is the SMILES notation for 1-(1-cyanocycloheptyl)-3-propylurea?
The canonical SMILES for 1-(1-cyanocycloheptyl)-3-propylurea is CCCNC(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of 1-(1-cyanocycloheptyl)-3-propylurea?
The InChIKey is DUYIHAGTOXHYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-9-14-11(16)15-12(10-13)7-5-3-4-6-8-12/h2-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(1-cyanocycloheptyl)-3-propylurea?
1-(1-cyanocycloheptyl)-3-propylurea has a molecular weight of 223.32 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanocycloheptyl)-3-propylurea is sourced from PubChem (CID 61124420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).