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

C20H32N4 — CID 110979553

IUPAC1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1ccc(CN2CCCC(C)C2)cc1)NCC
InChIInChI=1S/C20H32N4/c1-4-12-22-20(21-5-2)23-14-18-8-10-19(11-9-18)16-24-13-6-7-17(3)15-24/h4,8-11,17H,1,5-7,12-16H2,2-3H3,(H2,21,22,23)
InChIKeyKYWSJJSMUPJYRV-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.16
Rot. Bonds7

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

1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine (PubChem CID 110979553) has the molecular formula C20H32N4 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
PubChem CID110979553
Molecular FormulaC20H32N4
Molecular Weight328.50 g/mol
Exact Mass328.26
IUPAC Name1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N/Cc1ccc(CN2CCCC(C)C2)cc1)NCC
InChIInChI=1S/C20H32N4/c1-4-12-22-20(21-5-2)23-14-18-8-10-19(11-9-18)16-24-13-6-7-17(3)15-24/h4,8-11,17H,1,5-7,12-16H2,2-3H3,(H2,21,22,23)
InChIKeyKYWSJJSMUPJYRV-UHFFFAOYSA-N
XLogP3.16
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.16
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

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110925545
2-methyl-1-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979551
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784
2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-1,3-diethylguanidine
CID 110925686
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111406583
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318365
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
4-acetyl-N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide
CID 110962229
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-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111658166
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925529

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine (CID 110979553) is 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N/Cc1ccc(CN2CCCC(C)C2)cc1)NCC.
What is the InChIKey of 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
The InChIKey is KYWSJJSMUPJYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4/c1-4-12-22-20(21-5-2)23-14-18-8-10-19(11-9-18)16-24-13-6-7-17(3)15-24/h4,8-11,17H,1,5-7,12-16H2,2-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine?
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine has a molecular weight of 328.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 110979553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).