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

C19H32N4 — CID 111047400

IUPAC2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C19H32N4/c1-15(2)11-21-19(20)22-12-17-6-8-18(9-7-17)14-23-10-4-5-16(3)13-23/h6-9,15-16H,4-5,10-14H2,1-3H3,(H3,20,21,22)
InChIKeyQRONAFTYGWVHRF-UHFFFAOYSA-N
MW316.49 g/mol
LogP2.98
Rot. Bonds6

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

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111047400) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111047400
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C19H32N4/c1-15(2)11-21-19(20)22-12-17-6-8-18(9-7-17)14-23-10-4-5-16(3)13-23/h6-9,15-16H,4-5,10-14H2,1-3H3,(H3,20,21,22)
InChIKeyQRONAFTYGWVHRF-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545
2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111059257
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
1-(2,5-dimethoxyphenyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047419
3-methyl-1-N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]butane-1,2-diamine
CID 83960955
2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111082801
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318365
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
3-methyl-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 58659547
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111047400) is 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1ccc(CN2CCCC(C)C2)cc1.
What is the InChIKey of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is QRONAFTYGWVHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-15(2)11-21-19(20)22-12-17-6-8-18(9-7-17)14-23-10-4-5-16(3)13-23/h6-9,15-16H,4-5,10-14H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 316.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111047400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).