N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

C13H18N4O — CID 141148650

IUPACN-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cnc2c(c1)CCCCC2
InChIInChI=1S/C13H18N4O/c1-17(13(14)15)12(18)10-7-9-5-3-2-4-6-11(9)16-8-10/h7-8H,2-6H2,1H3,(H3,14,15)
InChIKeyYQYZGYUEIPHSDW-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.32
Rot. Bonds1

About N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 141148650) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
PubChem CID141148650
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
SMILES[H]/N=C(\N)N(C)C(=O)c1cnc2c(c1)CCCCC2
InChIInChI=1S/C13H18N4O/c1-17(13(14)15)12(18)10-7-9-5-3-2-4-6-11(9)16-8-10/h7-8H,2-6H2,1H3,(H3,14,15)
InChIKeyYQYZGYUEIPHSDW-UHFFFAOYSA-N
XLogP1.32
TPSA83.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The IUPAC name of N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (CID 141148650) is N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.
What is the SMILES notation for N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The canonical SMILES for N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is [H]/N=C(\N)N(C)C(=O)c1cnc2c(c1)CCCCC2.
What is the InChIKey of N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
The InChIKey is YQYZGYUEIPHSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-17(13(14)15)12(18)10-7-9-5-3-2-4-6-11(9)16-8-10/h7-8H,2-6H2,1H3,(H3,14,15).
What are the key properties of N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?
N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 141148650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).