2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine

C19H32N4 — CID 111859922

IUPAC2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(CCC(C)C)CC2)c1
InChIInChI=1S/C19H32N4/c1-15(2)7-10-23-11-8-17(9-12-23)14-21-19(20)22-18-6-4-5-16(3)13-18/h4-6,13,15,17H,7-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyPKCCMUDOCWBQKH-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.48
Rot. Bonds6

About 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine

2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine (PubChem CID 111859922) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
PubChem CID111859922
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC2CCN(CCC(C)C)CC2)c1
InChIInChI=1S/C19H32N4/c1-15(2)7-10-23-11-8-17(9-12-23)14-21-19(20)22-18-6-4-5-16(3)13-18/h4-6,13,15,17H,7-12,14H2,1-3H3,(H3,20,21,22)
InChIKeyPKCCMUDOCWBQKH-UHFFFAOYSA-N
XLogP3.48
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.48
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-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
1-(3-methylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111065398
2-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111805753
2-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 119147683
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077526
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[(1-methylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111065361
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
1-(3-methylphenyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111822481
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111808206
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]guanidine
CID 111859859

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine (CID 111859922) is 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC2CCN(CCC(C)C)CC2)c1.
What is the InChIKey of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
The InChIKey is PKCCMUDOCWBQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-15(2)7-10-23-11-8-17(9-12-23)14-21-19(20)22-18-6-4-5-16(3)13-18/h4-6,13,15,17H,7-12,14H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine?
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine has a molecular weight of 316.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111859922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).