1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

C15H29IN4 — CID 111849352

IUPAC1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC1CCCN(C(C)C)C1)NCC.I
InChIInChI=1S/C15H28N4.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-10-19(12-14)13(3)4;/h1,13-14H,6-12H2,2-4H3,(H2,16,17,18);1H
InChIKeyUJALEXFCRPGVNT-UHFFFAOYSA-N
MW392.33 g/mol
LogP1.91
Rot. Bonds5

About 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111849352) has the molecular formula C15H29IN4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111849352
Molecular FormulaC15H29IN4
Molecular Weight392.33 g/mol
Exact Mass392.14
IUPAC Name1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/CC1CCCN(C(C)C)C1)NCC.I
InChIInChI=1S/C15H28N4.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-10-19(12-14)13(3)4;/h1,13-14H,6-12H2,2-4H3,(H2,16,17,18);1H
InChIKeyUJALEXFCRPGVNT-UHFFFAOYSA-N
XLogP1.91
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.91
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
N-[2-[[N-ethyl-N'-[(1-propan-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927522
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111397779
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110948427
1-amino-3-ethyl-2-[(1-propan-2-ylpyrrolidin-3-yl)methyl]guanidine
CID 104884569
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-ethyl-2-[2-(3-methylpiperidin-1-yl)propyl]-3-prop-2-ynylguanidine
CID 111849107
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915085
1-ethyl-2-[(1-methylpiperidin-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111763460
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111605866

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111849352) is 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/CC1CCCN(C(C)C)C1)NCC.I.
What is the InChIKey of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is UJALEXFCRPGVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4.HI/c1-5-9-17-15(16-6-2)18-11-14-8-7-10-19(12-14)13(3)4;/h1,13-14H,6-12H2,2-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 392.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111849352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).