2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine

C19H30N4 — CID 110979551

IUPAC2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C19H30N4/c1-4-11-21-19(20-3)22-13-17-7-9-18(10-8-17)15-23-12-5-6-16(2)14-23/h4,7-10,16H,1,5-6,11-15H2,2-3H3,(H2,20,21,22)
InChIKeyFKNKHNLIMKDAGS-UHFFFAOYSA-N
MW314.48 g/mol
LogP2.77
Rot. Bonds6

About 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine

2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110979551) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
PubChem CID110979551
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCc1ccc(CN2CCCC(C)C2)cc1
InChIInChI=1S/C19H30N4/c1-4-11-21-19(20-3)22-13-17-7-9-18(10-8-17)15-23-12-5-6-16(2)14-23/h4,7-10,16H,1,5-6,11-15H2,2-3H3,(H2,20,21,22)
InChIKeyFKNKHNLIMKDAGS-UHFFFAOYSA-N
XLogP2.77
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 52.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 51116821
1-tert-butyl-2-methyl-3-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110964107
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-prop-2-enylbenzamide
CID 93490121
4-[(3-methylpiperidin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918543
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979967
N-tert-butyl-2-[[N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384504
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545
4-ethoxy-N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide
CID 111959067
1-[(4-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111130729
1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
N'-methyl-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine (CID 110979551) is 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCc1ccc(CN2CCCC(C)C2)cc1.
What is the InChIKey of 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is FKNKHNLIMKDAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4/c1-4-11-21-19(20-3)22-13-17-7-9-18(10-8-17)15-23-12-5-6-16(2)14-23/h4,7-10,16H,1,5-6,11-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 314.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).