N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C22H28ClIN4O2 — CID 111294838

IUPACN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C22H27ClN4O2.HI/c1-24-22(27(2)15-17-8-3-4-10-19(17)23)25-14-16-7-5-9-18(13-16)26-21(28)20-11-6-12-29-20;/h3-5,7-10,13,20H,6,11-12,14-15H2,1-2H3,(H,24,25)(H,26,28);1H
InChIKeyKAVQXKOCJANMTJ-UHFFFAOYSA-N
MW542.85 g/mol
LogP4.28
Rot. Bonds6

About N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111294838) has the molecular formula C22H28ClIN4O2 and a molecular weight of 542.85 g/mol. Its IUPAC name is N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111294838
Molecular FormulaC22H28ClIN4O2
Molecular Weight542.85 g/mol
Exact Mass542.09
IUPAC NameN-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESC/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)Cc1ccccc1Cl.I
InChIInChI=1S/C22H27ClN4O2.HI/c1-24-22(27(2)15-17-8-3-4-10-19(17)23)25-14-16-7-5-9-18(13-16)26-21(28)20-11-6-12-29-20;/h3-5,7-10,13,20H,6,11-12,14-15H2,1-2H3,(H,24,25)(H,26,28);1H
InChIKeyKAVQXKOCJANMTJ-UHFFFAOYSA-N
XLogP4.28
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.85
LogP ≤ 54.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109381682
N-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111636384
N-[3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111359089
N-[3-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111198010
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265
N-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111265977
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide
CID 110918378
N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111124506
N-[3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111393502
N-[3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111259068
N-[3-[[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111152527
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111294449

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111294838) is N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is C/N=C(/NCc1cccc(NC(=O)C2CCCO2)c1)N(C)Cc1ccccc1Cl.I.
What is the InChIKey of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is KAVQXKOCJANMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2.HI/c1-24-22(27(2)15-17-8-3-4-10-19(17)23)25-14-16-7-5-9-18(13-16)26-21(28)20-11-6-12-29-20;/h3-5,7-10,13,20H,6,11-12,14-15H2,1-2H3,(H,24,25)(H,26,28);1H.
What are the key properties of N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 542.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-[(2-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111294838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).