3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea

C12H24N4O — CID 79163691

IUPAC3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea
SMILES[H]/N=C(\N)C1(NC(=O)N(C)CC)CCCCCC1
InChIInChI=1S/C12H24N4O/c1-3-16(2)11(17)15-12(10(13)14)8-6-4-5-7-9-12/h3-9H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyAXSDVHOJFBCBBS-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.68
Rot. Bonds3

About 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea

3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea (PubChem CID 79163691) has the molecular formula C12H24N4O and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea
PubChem CID79163691
Molecular FormulaC12H24N4O
Molecular Weight240.35 g/mol
Exact Mass240.20
IUPAC Name3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea
SMILES[H]/N=C(\N)C1(NC(=O)N(C)CC)CCCCCC1
InChIInChI=1S/C12H24N4O/c1-3-16(2)11(17)15-12(10(13)14)8-6-4-5-7-9-12/h3-9H2,1-2H3,(H3,13,14)(H,15,17)
InChIKeyAXSDVHOJFBCBBS-UHFFFAOYSA-N
XLogP1.68
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.68
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-ethyl-1-methylurea?
The IUPAC name of 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea (CID 79163691) is 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea is [H]/N=C(\N)C1(NC(=O)N(C)CC)CCCCCC1.
What is the InChIKey of 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea?
The InChIKey is AXSDVHOJFBCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O/c1-3-16(2)11(17)15-12(10(13)14)8-6-4-5-7-9-12/h3-9H2,1-2H3,(H3,13,14)(H,15,17).
What are the key properties of 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea?
3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea has a molecular weight of 240.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carbamimidoylcycloheptyl)-1-ethyl-1-methylurea is sourced from PubChem (CID 79163691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).