1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea

C12H22N2O2 — CID 143354245

IUPAC1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea
SMILESCNC(=O)NC(C=O)C1(C)CCCCCC1
InChIInChI=1S/C12H22N2O2/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyPMUXKPSIYGFLTQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.84
Rot. Bonds3

About 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea

1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea (PubChem CID 143354245) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea
PubChem CID143354245
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea
SMILESCNC(=O)NC(C=O)C1(C)CCCCCC1
InChIInChI=1S/C12H22N2O2/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16)
InChIKeyPMUXKPSIYGFLTQ-UHFFFAOYSA-N
XLogP1.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea?
The IUPAC name of 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea (CID 143354245) is 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea.
What is the SMILES notation for 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea?
The canonical SMILES for 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea is CNC(=O)NC(C=O)C1(C)CCCCCC1.
What is the InChIKey of 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea?
The InChIKey is PMUXKPSIYGFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(7-5-3-4-6-8-12)10(9-15)14-11(16)13-2/h9-10H,3-8H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea?
1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea has a molecular weight of 226.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea is sourced from PubChem (CID 143354245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).