N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride

C15H24Cl3N5 — CID 142720634

IUPACN'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
SMILESCl.Cl.NC(=N\Cc1ccc(Cl)cc1)/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H22ClN5.2ClH/c16-13-7-5-12(6-8-13)11-19-14(17)20-15(18)21-9-3-1-2-4-10-21;;/h5-8H,1-4,9-11H2,(H4,17,18,19,20);2*1H
InChIKeyTXNJNFRDNLPKPC-UHFFFAOYSA-N
MW380.75 g/mol
LogP3.19
Rot. Bonds2

About N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride

N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride (PubChem CID 142720634) has the molecular formula C15H24Cl3N5 and a molecular weight of 380.75 g/mol. Its IUPAC name is N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
PubChem CID142720634
Molecular FormulaC15H24Cl3N5
Molecular Weight380.75 g/mol
Exact Mass379.11
IUPAC NameN'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride
SMILESCl.Cl.NC(=N\Cc1ccc(Cl)cc1)/N=C(\N)N1CCCCCC1
InChIInChI=1S/C15H22ClN5.2ClH/c16-13-7-5-12(6-8-13)11-19-14(17)20-15(18)21-9-3-1-2-4-10-21;;/h5-8H,1-4,9-11H2,(H4,17,18,19,20);2*1H
InChIKeyTXNJNFRDNLPKPC-UHFFFAOYSA-N
XLogP3.19
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'-[N'-[(4-methylphenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513423
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-3-methylpiperidine-1-carboximidamide;hydrochloride
CID 158187066
N'-[N'-[(3,4-dichlorophenyl)methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720621
N'-[N'-[(4-bromophenyl)methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513636
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 71513641
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720655
N'-[N'-(1,3-benzodioxol-5-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 161285939
N'-[N'-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidine-1-carboximidamide
CID 142720656
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 71513643
N'-[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093565
N'-[N'-(naphthalen-1-ylmethyl)carbamimidoyl]piperidine-1-carboximidamide;hydrochloride
CID 162323761
N'-[2-(4-chlorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111024810

Frequently Asked Questions

What is the IUPAC name of N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride?
The IUPAC name of N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride (CID 142720634) is N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride.
What is the SMILES notation for N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride?
The canonical SMILES for N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride is Cl.Cl.NC(=N\Cc1ccc(Cl)cc1)/N=C(\N)N1CCCCCC1.
What is the InChIKey of N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride?
The InChIKey is TXNJNFRDNLPKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5.2ClH/c16-13-7-5-12(6-8-13)11-19-14(17)20-15(18)21-9-3-1-2-4-10-21;;/h5-8H,1-4,9-11H2,(H4,17,18,19,20);2*1H.
What are the key properties of N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride?
N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride has a molecular weight of 380.75 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]azepane-1-carboximidamide;dihydrochloride is sourced from PubChem (CID 142720634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).