2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine

C18H30N4 — CID 111047170

IUPAC2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C
InChIInChI=1S/C18H30N4/c1-14(2)21-18(19)20-12-16-9-4-5-10-17(16)13-22-11-7-6-8-15(22)3/h4-5,9-10,14-15H,6-8,11-13H2,1-3H3,(H3,19,20,21)
InChIKeyPQNFERWGMCHMRD-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.87
Rot. Bonds5

About 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine

2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine (PubChem CID 111047170) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine
PubChem CID111047170
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C
InChIInChI=1S/C18H30N4/c1-14(2)21-18(19)20-12-16-9-4-5-10-17(16)13-22-11-7-6-8-15(22)3/h4-5,9-10,14-15H,6-8,11-13H2,1-3H3,(H3,19,20,21)
InChIKeyPQNFERWGMCHMRD-UHFFFAOYSA-N
XLogP2.87
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.87
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

1-(1-methoxypropan-2-yl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047209
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111036655
1-(3-methoxyphenyl)-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047150
1-cyclopropyl-3-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110989525
(2R)-2-amino-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119845332
2-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-1-propan-2-ylguanidine
CID 111077965
4-amino-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]pentanamide;dihydrochloride
CID 120564537
1-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110971321
2-methyl-3-(methylamino)-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide;dihydrochloride
CID 119845340
2-(4-aminophenyl)-N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide;dihydrochloride
CID 119845308
1-cyclopropyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110914065
1-(2-methoxyphenyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047098

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine (CID 111047170) is 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/Cc1ccccc1CN1CCCCC1C.
What is the InChIKey of 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine?
The InChIKey is PQNFERWGMCHMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-14(2)21-18(19)20-12-16-9-4-5-10-17(16)13-22-11-7-6-8-15(22)3/h4-5,9-10,14-15H,6-8,11-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine?
2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111047170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).