5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen

C18H27N5O — CID 176940549

IUPAC5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESC/N=C/N=C(\N)c1cc(NC(=O)N2CC3CC2CC3C)ccc1C.[H][H]
InChIInChI=1S/C18H25N5O.H2/c1-11-4-5-14(8-16(11)17(19)21-10-20-3)22-18(24)23-9-13-7-15(23)6-12(13)2;/h4-5,8,10,12-13,15H,6-7,9H2,1-3H3,(H,22,24)(H2,19,20,21);1H
InChIKeyFYYKQBGUUHONCN-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.87
Rot. Bonds3

About 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen

5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (PubChem CID 176940549) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
PubChem CID176940549
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen
SMILESC/N=C/N=C(\N)c1cc(NC(=O)N2CC3CC2CC3C)ccc1C.[H][H]
InChIInChI=1S/C18H25N5O.H2/c1-11-4-5-14(8-16(11)17(19)21-10-20-3)22-18(24)23-9-13-7-15(23)6-12(13)2;/h4-5,8,10,12-13,15H,6-7,9H2,1-3H3,(H,22,24)(H2,19,20,21);1H
InChIKeyFYYKQBGUUHONCN-UHFFFAOYSA-N
XLogP2.87
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
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 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The IUPAC name of 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen (CID 176940549) is 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The canonical SMILES for 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is C/N=C/N=C(\N)c1cc(NC(=O)N2CC3CC2CC3C)ccc1C.[H][H].
What is the InChIKey of 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
The InChIKey is FYYKQBGUUHONCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.H2/c1-11-4-5-14(8-16(11)17(19)21-10-20-3)22-18(24)23-9-13-7-15(23)6-12(13)2;/h4-5,8,10,12-13,15H,6-7,9H2,1-3H3,(H,22,24)(H2,19,20,21);1H.
What are the key properties of 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen?
5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen has a molecular weight of 329.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[4-methyl-3-[N'-(methyliminomethyl)carbamimidoyl]phenyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 176940549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).