1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine

C24H33ClN4O — CID 111637728

IUPAC1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1COC)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O/c1-26-24(27-15-19-8-4-5-9-21(19)17-30-3)28-16-20-11-7-13-29(2)23(20)18-10-6-12-22(25)14-18/h4-6,8-10,12,14,20,23H,7,11,13,15-17H2,1-3H3,(H2,26,27,28)
InChIKeyQKPAPCDLPLHLNT-UHFFFAOYSA-N
MW429.01 g/mol
LogP4.23
Rot. Bonds7

About 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine

1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111637728) has the molecular formula C24H33ClN4O and a molecular weight of 429.01 g/mol. Its IUPAC name is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111637728
Molecular FormulaC24H33ClN4O
Molecular Weight429.01 g/mol
Exact Mass428.23
IUPAC Name1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1COC)NCC1CCCN(C)C1c1cccc(Cl)c1
InChIInChI=1S/C24H33ClN4O/c1-26-24(27-15-19-8-4-5-9-21(19)17-30-3)28-16-20-11-7-13-29(2)23(20)18-10-6-12-22(25)14-18/h4-6,8-10,12,14,20,23H,7,11,13,15-17H2,1-3H3,(H2,26,27,28)
InChIKeyQKPAPCDLPLHLNT-UHFFFAOYSA-N
XLogP4.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 54.23
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'}

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Related Compounds

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]-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
4-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637501
3-[[[N-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111637623
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]-3-[(4-cyanophenyl)methyl]-2-methylguanidine
CID 111637774
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
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111637609
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111637653
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111637522
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111637508

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine (CID 111637728) is 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1COC)NCC1CCCN(C)C1c1cccc(Cl)c1.
What is the InChIKey of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is QKPAPCDLPLHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O/c1-26-24(27-15-19-8-4-5-9-21(19)17-30-3)28-16-20-11-7-13-29(2)23(20)18-10-6-12-22(25)14-18/h4-6,8-10,12,14,20,23H,7,11,13,15-17H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine?
1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 429.01 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-chlorophenyl)-1-methylpiperidin-3-yl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111637728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).