2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C21H32N6 — CID 111370535

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H32N6/c1-18-7-3-4-14-26(18)15-5-12-23-21(22-2)24-17-19-8-10-20(11-9-19)27-16-6-13-25-27/h6,8-11,13,16,18H,3-5,7,12,14-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyXIJCBTBZZOODRN-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.80
Rot. Bonds7

About 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111370535) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111370535
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCN1CCCCC1C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C21H32N6/c1-18-7-3-4-14-26(18)15-5-12-23-21(22-2)24-17-19-8-10-20(11-9-19)27-16-6-13-25-27/h6,8-11,13,16,18H,3-5,7,12,14-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyXIJCBTBZZOODRN-UHFFFAOYSA-N
XLogP2.80
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111797049
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111371511
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111232729
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851165
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-(quinolin-4-ylmethyl)guanidine
CID 111969015
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111370535) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is C/N=C(\NCCCN1CCCCC1C)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is XIJCBTBZZOODRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-18-7-3-4-14-26(18)15-5-12-23-21(22-2)24-17-19-8-10-20(11-9-19)27-16-6-13-25-27/h6,8-11,13,16,18H,3-5,7,12,14-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111370535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).