1-cyclohexyl-3-(3-propylhexan-2-yl)urea

C16H32N2O — CID 3040316

IUPAC1-cyclohexyl-3-(3-propylhexan-2-yl)urea
SMILESCCCC(CCC)C(C)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H32N2O/c1-4-9-14(10-5-2)13(3)17-16(19)18-15-11-7-6-8-12-15/h13-15H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyHLNNDIVDMQMWRJ-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.22
Rot. Bonds7

About 1-cyclohexyl-3-(3-propylhexan-2-yl)urea

1-cyclohexyl-3-(3-propylhexan-2-yl)urea (PubChem CID 3040316) has the molecular formula C16H32N2O and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-propylhexan-2-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-propylhexan-2-yl)urea
PubChem CID3040316
Molecular FormulaC16H32N2O
Molecular Weight268.44 g/mol
Exact Mass268.25
IUPAC Name1-cyclohexyl-3-(3-propylhexan-2-yl)urea
SMILESCCCC(CCC)C(C)NC(=O)NC1CCCCC1
InChIInChI=1S/C16H32N2O/c1-4-9-14(10-5-2)13(3)17-16(19)18-15-11-7-6-8-12-15/h13-15H,4-12H2,1-3H3,(H2,17,18,19)
InChIKeyHLNNDIVDMQMWRJ-UHFFFAOYSA-N
XLogP4.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-propylhexan-2-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(3-propylhexan-2-yl)urea (CID 3040316) is 1-cyclohexyl-3-(3-propylhexan-2-yl)urea.
What is the SMILES notation for 1-cyclohexyl-3-(3-propylhexan-2-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(3-propylhexan-2-yl)urea is CCCC(CCC)C(C)NC(=O)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3-propylhexan-2-yl)urea?
The InChIKey is HLNNDIVDMQMWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O/c1-4-9-14(10-5-2)13(3)17-16(19)18-15-11-7-6-8-12-15/h13-15H,4-12H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-cyclohexyl-3-(3-propylhexan-2-yl)urea?
1-cyclohexyl-3-(3-propylhexan-2-yl)urea has a molecular weight of 268.44 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-propylhexan-2-yl)urea is sourced from PubChem (CID 3040316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).