1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine

C18H30N4 — CID 111127376

IUPAC1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1CCCCN1Cc1ccccc1)NC(C)C
InChIInChI=1S/C18H30N4/c1-15(2)21-18(19-3)20-13-17-11-7-8-12-22(17)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyQBQQZEZVYQMMGD-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.61
Rot. Bonds5

About 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine

1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111127376) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111127376
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(/NCC1CCCCN1Cc1ccccc1)NC(C)C
InChIInChI=1S/C18H30N4/c1-15(2)21-18(19-3)20-13-17-11-7-8-12-22(17)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H2,19,20,21)
InChIKeyQBQQZEZVYQMMGD-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 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 ≤ 52.61
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-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585873
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585872
N-[(1-benzylpiperidin-2-yl)methyl]-2-ethylbutanamide
CID 60595063
4-[[[N-[(1-benzylpiperidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874233
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(1-ethylpiperidin-2-yl)methyl]-2-methylguanidine
CID 109459306
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171875

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine (CID 111127376) is 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(/NCC1CCCCN1Cc1ccccc1)NC(C)C.
What is the InChIKey of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is QBQQZEZVYQMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-15(2)21-18(19-3)20-13-17-11-7-8-12-22(17)14-16-9-5-4-6-10-16/h4-6,9-10,15,17H,7-8,11-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine?
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 302.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111127376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).