1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

C21H33Cl2N5 — CID 111497415

IUPAC1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H33Cl2N5/c1-24-20(25-15-17-6-7-18(22)14-19(17)23)26-16-21(8-12-27(2)13-9-21)28-10-4-3-5-11-28/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyBBMLCEFONGMKGC-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.61
Rot. Bonds5

About 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine

1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (PubChem CID 111497415) has the molecular formula C21H33Cl2N5 and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
PubChem CID111497415
Molecular FormulaC21H33Cl2N5
Molecular Weight426.44 g/mol
Exact Mass425.21
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(Cl)cc1Cl)NCC1(N2CCCCC2)CCN(C)CC1
InChIInChI=1S/C21H33Cl2N5/c1-24-20(25-15-17-6-7-18(22)14-19(17)23)26-16-21(8-12-27(2)13-9-21)28-10-4-3-5-11-28/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H2,24,25,26)
InChIKeyBBMLCEFONGMKGC-UHFFFAOYSA-N
XLogP3.61
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.61
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-[(4-fluorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497487
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111990276
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111497521
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111989561
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111197632
1,2-dimethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111465417
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111834817
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111197497
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111988551
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111197785

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine (CID 111497415) is 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCc1ccc(Cl)cc1Cl)NCC1(N2CCCCC2)CCN(C)CC1.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
The InChIKey is BBMLCEFONGMKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33Cl2N5/c1-24-20(25-15-17-6-7-18(22)14-19(17)23)26-16-21(8-12-27(2)13-9-21)28-10-4-3-5-11-28/h6-7,14H,3-5,8-13,15-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine?
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine has a molecular weight of 426.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111497415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).