1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine

C18H30N4 — CID 111074659

IUPAC1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)CN2CCCCC2)cc1C
InChIInChI=1S/C18H30N4/c1-14(13-22-9-5-4-6-10-22)12-20-18(19)21-17-8-7-15(2)16(3)11-17/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H3,19,20,21)
InChIKeySTCMTCWCIOVWNM-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.15
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine

1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine (PubChem CID 111074659) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
PubChem CID111074659
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)CN2CCCCC2)cc1C
InChIInChI=1S/C18H30N4/c1-14(13-22-9-5-4-6-10-22)12-20-18(19)21-17-8-7-15(2)16(3)11-17/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H3,19,20,21)
InChIKeySTCMTCWCIOVWNM-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
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-(3,4-dimethoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074678
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074690
1-(3,5-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074656
1-(3,5-dimethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070226
1-(4-ethylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070246
1-(4-methoxyphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074647
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111070216
1-(4-butan-2-ylphenyl)-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070215
1-(3,4-dimethoxyphenyl)-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111070455
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine (CID 111074659) is 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine is Cc1ccc(N/C(N)=N/CC(C)CN2CCCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The InChIKey is STCMTCWCIOVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-14(13-22-9-5-4-6-10-22)12-20-18(19)21-17-8-7-15(2)16(3)11-17/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine has a molecular weight of 302.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).