3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H31ClIN5O — CID 111637623

IUPAC3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCC1CCCN(C)C1c1cccc(Cl)c1.I
InChIInChI=1S/C23H30ClN5O.HI/c1-26-23(27-14-16-6-3-8-18(12-16)22(25)30)28-15-19-9-5-11-29(2)21(19)17-7-4-10-20(24)13-17;/h3-4,6-8,10,12-13,19,21H,5,9,11,14-15H2,1-2H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyBQNLAKYSKNLFQN-UHFFFAOYSA-N
MW555.89 g/mol
LogP3.81
Rot. Bonds6

About 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111637623) has the molecular formula C23H31ClIN5O and a molecular weight of 555.89 g/mol. Its IUPAC name is 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111637623
Molecular FormulaC23H31ClIN5O
Molecular Weight555.89 g/mol
Exact Mass555.13
IUPAC Name3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(N)=O)c1)NCC1CCCN(C)C1c1cccc(Cl)c1.I
InChIInChI=1S/C23H30ClN5O.HI/c1-26-23(27-14-16-6-3-8-18(12-16)22(25)30)28-15-19-9-5-11-29(2)21(19)17-7-4-10-20(24)13-17;/h3-4,6-8,10,12-13,19,21H,5,9,11,14-15H2,1-2H3,(H2,25,30)(H2,26,27,28);1H
InChIKeyBQNLAKYSKNLFQN-UHFFFAOYSA-N
XLogP3.81
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.89
LogP ≤ 53.81
H-Bond Donors ≤ 53
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

4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111637502
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111772053
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111637663
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111637659
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111637728
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111637806
3-[[[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methylamino]-(ethylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 111637740
1-[(3-methoxyphenyl)methyl]-3-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111794635
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111637609
3-[[[N-[(2-tert-butyloxan-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111624097

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111637623) is 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(N)=O)c1)NCC1CCCN(C)C1c1cccc(Cl)c1.I.
What is the InChIKey of 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is BQNLAKYSKNLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O.HI/c1-26-23(27-14-16-6-3-8-18(12-16)22(25)30)28-15-19-9-5-11-29(2)21(19)17-7-4-10-20(24)13-17;/h3-4,6-8,10,12-13,19,21H,5,9,11,14-15H2,1-2H3,(H2,25,30)(H2,26,27,28);1H.
What are the key properties of 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 555.89 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111637623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).