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

C20H30N4 — CID 111849934

IUPAC1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccccc1CN1CCCC(C)C1)NCC
InChIInChI=1S/C20H30N4/c1-4-12-22-20(21-5-2)23-14-18-10-6-7-11-19(18)16-24-13-8-9-17(3)15-24/h1,6-7,10-11,17H,5,8-9,12-16H2,2-3H3,(H2,21,22,23)
InChIKeyHVLFQMQLSRQATD-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.61
Rot. Bonds6

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

1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine (PubChem CID 111849934) has the molecular formula C20H30N4 and a molecular weight of 326.49 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
PubChem CID111849934
Molecular FormulaC20H30N4
Molecular Weight326.49 g/mol
Exact Mass326.25
IUPAC Name1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/Cc1ccccc1CN1CCCC(C)C1)NCC
InChIInChI=1S/C20H30N4/c1-4-12-22-20(21-5-2)23-14-18-10-6-7-11-19(18)16-24-13-8-9-17(3)15-24/h1,6-7,10-11,17H,5,8-9,12-16H2,2-3H3,(H2,21,22,23)
InChIKeyHVLFQMQLSRQATD-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.61
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111190014
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906434
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375660
N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]ethanamine
CID 62438160
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927610
N-ethyl-N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726141
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238
N-[2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111926937
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375024
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126950
N'-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]morpholine-4-carboximidamide
CID 111047450

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine?
The IUPAC name of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine (CID 111849934) is 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine.
What is the SMILES notation for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine?
The canonical SMILES for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine is C#CCN/C(=N/Cc1ccccc1CN1CCCC(C)C1)NCC.
What is the InChIKey of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine?
The InChIKey is HVLFQMQLSRQATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4/c1-4-12-22-20(21-5-2)23-14-18-10-6-7-11-19(18)16-24-13-8-9-17(3)15-24/h1,6-7,10-11,17H,5,8-9,12-16H2,2-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine?
1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine has a molecular weight of 326.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-ynylguanidine is sourced from PubChem (CID 111849934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).