3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea

C11H22N4O — CID 79154655

IUPAC3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea
SMILES[H]/N=C(\N)C1(NC(=O)N(C)C)CCCCCC1
InChIInChI=1S/C11H22N4O/c1-15(2)10(16)14-11(9(12)13)7-5-3-4-6-8-11/h3-8H2,1-2H3,(H3,12,13)(H,14,16)
InChIKeyZGTNTEQZWUHAML-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.29
Rot. Bonds2

About 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea

3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea (PubChem CID 79154655) has the molecular formula C11H22N4O and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea
PubChem CID79154655
Molecular FormulaC11H22N4O
Molecular Weight226.32 g/mol
Exact Mass226.18
IUPAC Name3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea
SMILES[H]/N=C(\N)C1(NC(=O)N(C)C)CCCCCC1
InChIInChI=1S/C11H22N4O/c1-15(2)10(16)14-11(9(12)13)7-5-3-4-6-8-11/h3-8H2,1-2H3,(H3,12,13)(H,14,16)
InChIKeyZGTNTEQZWUHAML-UHFFFAOYSA-N
XLogP1.29
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea?
The IUPAC name of 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea (CID 79154655) is 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea.
What is the SMILES notation for 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea?
The canonical SMILES for 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea is [H]/N=C(\N)C1(NC(=O)N(C)C)CCCCCC1.
What is the InChIKey of 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea?
The InChIKey is ZGTNTEQZWUHAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O/c1-15(2)10(16)14-11(9(12)13)7-5-3-4-6-8-11/h3-8H2,1-2H3,(H3,12,13)(H,14,16).
What are the key properties of 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea?
3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea has a molecular weight of 226.32 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carbamimidoylcycloheptyl)-1,1-dimethylurea is sourced from PubChem (CID 79154655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).