2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H32N6 — CID 111020073

IUPAC2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C21H32N6/c1-3-11-26-13-8-20(9-14-26)25-21(22-2)23-16-18-6-4-7-19(15-18)17-27-12-5-10-24-27/h4-7,10,12,15,20H,3,8-9,11,13-14,16-17H2,1-2H3,(H2,22,23,25)
InChIKeyUDBXVVTUQJEEDS-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.47
Rot. Bonds7

About 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111020073) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111020073
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCCN1CCC(N/C(=N/C)NCc2cccc(Cn3cccn3)c2)CC1
InChIInChI=1S/C21H32N6/c1-3-11-26-13-8-20(9-14-26)25-21(22-2)23-16-18-6-4-7-19(15-18)17-27-12-5-10-24-27/h4-7,10,12,15,20H,3,8-9,11,13-14,16-17H2,1-2H3,(H2,22,23,25)
InChIKeyUDBXVVTUQJEEDS-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018941
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111923787
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111925018
N-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111019267
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111411733
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019801
1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017704
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791587
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111019247

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111020073) is 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCCN1CCC(N/C(=N/C)NCc2cccc(Cn3cccn3)c2)CC1.
What is the InChIKey of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is UDBXVVTUQJEEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-3-11-26-13-8-20(9-14-26)25-21(22-2)23-16-18-6-4-7-19(15-18)17-27-12-5-10-24-27/h4-7,10,12,15,20H,3,8-9,11,13-14,16-17H2,1-2H3,(H2,22,23,25).
What are the key properties of 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-propylpiperidin-4-yl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111020073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).