N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide

C15H22N4O — CID 79152751

IUPACN-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N4O/c16-14(17)13-7-5-6-12(10-13)11-18-15(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9,11H2,(H3,16,17)(H,18,20)
InChIKeyLLSQCYJFKWVAOZ-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.06
Rot. Bonds3

About N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide

N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide (PubChem CID 79152751) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
PubChem CID79152751
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC NameN-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide
SMILES[H]/N=C(\N)c1cccc(CNC(=O)N2CCCCCC2)c1
InChIInChI=1S/C15H22N4O/c16-14(17)13-7-5-6-12(10-13)11-18-15(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9,11H2,(H3,16,17)(H,18,20)
InChIKeyLLSQCYJFKWVAOZ-UHFFFAOYSA-N
XLogP2.06
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.06
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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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
N-benzylazonane-1-carboxamide
CID 130689649
3-[2-(naphthalen-1-ylsulfonylamino)-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
CID 4713371
N-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]azepane-1-carboxamide
CID 79157692
N-[[3-(methylsulfamoyl)phenyl]methyl]azepane-1-carboxamide
CID 51084559
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
3-[[(4,4-dimethylpiperidine-1-carbonyl)amino]methyl]benzoic acid
CID 62930165
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[(tert-butylamino)methyl]benzenecarboximidamide
CID 163795813
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide?
The IUPAC name of N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide (CID 79152751) is N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide.
What is the SMILES notation for N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide?
The canonical SMILES for N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide is [H]/N=C(\N)c1cccc(CNC(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide?
The InChIKey is LLSQCYJFKWVAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c16-14(17)13-7-5-6-12(10-13)11-18-15(20)19-8-3-1-2-4-9-19/h5-7,10H,1-4,8-9,11H2,(H3,16,17)(H,18,20).
What are the key properties of N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide?
N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide has a molecular weight of 274.37 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoylphenyl)methyl]azepane-1-carboxamide is sourced from PubChem (CID 79152751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).