4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide

C19H31IN4O — CID 111048307

IUPAC4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)N2CCCC(C)C2)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-22(5-2)18(24)17-10-8-16(9-11-17)13-21-19(20)23-12-6-7-15(3)14-23;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21);1H
InChIKeyCQJISPXOUPSWOH-UHFFFAOYSA-N
MW458.39 g/mol
LogP3.33
Rot. Bonds5

About 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide

4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide (PubChem CID 111048307) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
PubChem CID111048307
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide
SMILESCCN(CC)C(=O)c1ccc(C/N=C(\N)N2CCCC(C)C2)cc1.I
InChIInChI=1S/C19H30N4O.HI/c1-4-22(5-2)18(24)17-10-8-16(9-11-17)13-21-19(20)23-12-6-7-15(3)14-23;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21);1H
InChIKeyCQJISPXOUPSWOH-UHFFFAOYSA-N
XLogP3.33
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-benzyl-N-ethylacetamide
CID 111082037
3-methyl-N'-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111037394
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
N'-[[2-(diethylaminomethyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111036311
4-[[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111144783
3-methyl-N'-[(4-pyrazol-1-ylphenyl)methyl]piperidine-1-carboximidamide
CID 111063356
4-[[[ethylamino-[[3-(3-methylpiperidin-1-yl)-3-oxopropyl]amino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873784
4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111040924
N'-[(3-chloro-4-fluorophenyl)methyl]-3-methylpiperidine-1-carboximidamide
CID 111045706
N-[3-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076661

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide (CID 111048307) is 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide is CCN(CC)C(=O)c1ccc(C/N=C(\N)N2CCCC(C)C2)cc1.I.
What is the InChIKey of 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
The InChIKey is CQJISPXOUPSWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-4-22(5-2)18(24)17-10-8-16(9-11-17)13-21-19(20)23-12-6-7-15(3)14-23;/h8-11,15H,4-7,12-14H2,1-3H3,(H2,20,21);1H.
What are the key properties of 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide?
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]-N,N-diethylbenzamide;hydroiodide is sourced from PubChem (CID 111048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).