2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

C20H32N4 — CID 111962011

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCC(C)CC2)c1)NC1CC1C
InChIInChI=1S/C20H32N4/c1-15-7-9-24(10-8-15)14-18-6-4-5-17(12-18)13-22-20(21-3)23-19-11-16(19)2/h4-6,12,15-16,19H,7-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyNDHLNIYASIUZPI-UHFFFAOYSA-N
MW328.50 g/mol
LogP2.99
Rot. Bonds5

About 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine

2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111962011) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111962011
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(CN2CCC(C)CC2)c1)NC1CC1C
InChIInChI=1S/C20H32N4/c1-15-7-9-24(10-8-15)14-18-6-4-5-17(12-18)13-22-20(21-3)23-19-11-16(19)2/h4-6,12,15-16,19H,7-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyNDHLNIYASIUZPI-UHFFFAOYSA-N
XLogP2.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226859
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226858
1-(3-methoxypropyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110974215
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111592654
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111961008
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109429668
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
N-tert-butyl-2-[[N'-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111384727
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626355
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522535
2-methyl-1-(2-methylcyclopropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111961555
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111962011) is 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is C/N=C(\NCc1cccc(CN2CCC(C)CC2)c1)NC1CC1C.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is NDHLNIYASIUZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-15-7-9-24(10-8-15)14-18-6-4-5-17(12-18)13-22-20(21-3)23-19-11-16(19)2/h4-6,12,15-16,19H,7-11,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine?
2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 328.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111962011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).