1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea

C11H18N2O — CID 89168501

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCC1=CCCC=C1
InChIInChI=1S/C11H18N2O/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3,(H2,12,13,14)
InChIKeyZRKQNCAKFOUPJD-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.97
Rot. Bonds4

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea (PubChem CID 89168501) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
PubChem CID89168501
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea
SMILESCCCNC(=O)NCC1=CCCC=C1
InChIInChI=1S/C11H18N2O/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3,(H2,12,13,14)
InChIKeyZRKQNCAKFOUPJD-UHFFFAOYSA-N
XLogP1.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea (CID 89168501) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea is CCCNC(=O)NCC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea?
The InChIKey is ZRKQNCAKFOUPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-8-12-11(14)13-9-10-6-4-3-5-7-10/h4,6-7H,2-3,5,8-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea has a molecular weight of 194.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-propylurea is sourced from PubChem (CID 89168501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).