2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C15H31IN4 — CID 111791612

IUPAC2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CCC)CC1.I
InChIInChI=1S/C15H30N4.HI/c1-4-6-7-10-17-15(16-3)18-14-8-12-19(11-5-2)13-9-14;/h4,6,14H,5,7-13H2,1-3H3,(H2,16,17,18);1H/b6-4+;
InChIKeyONAWRSTXNREUCT-CVDVRWGVSA-N
MW394.35 g/mol
LogP2.61
Rot. Bonds6

About 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111791612) has the molecular formula C15H31IN4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111791612
Molecular FormulaC15H31IN4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CCC)CC1.I
InChIInChI=1S/C15H30N4.HI/c1-4-6-7-10-17-15(16-3)18-14-8-12-19(11-5-2)13-9-14;/h4,6,14H,5,7-13H2,1-3H3,(H2,16,17,18);1H/b6-4+;
InChIKeyONAWRSTXNREUCT-CVDVRWGVSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(E)-pent-3-enyl]guanidine
CID 112181759
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-[(E)-pent-3-enyl]guanidine
CID 112181783
6-[(3R)-3,4-dimethylpiperazin-1-yl]-4-[(Z)-prop-1-enyl]-1,4,5,6-tetrahydropyrimidine
CID 90453784
1-(4-Methyl-1-pent-2-enyl-4,5-dihydroimidazol-2-yl)piperazine
CID 90905574
6-prop-1-enyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 141271071
N'-methyl-N-[(3Z)-4-methylhexa-3,5-dienyl]piperidine-1-carboximidamide
CID 170128044
2-[(1,4-Dimethylpiperazin-2-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109483330
3-[(1,4-Dimethylpiperazin-2-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109484366
1,2-Dimethyl-1-pent-4-enyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109497701
1,2-Dimethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498137
1,2-Dimethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498138
1,2-Dimethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498891

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111791612) is 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is C/C=C/CCN/C(=N\C)NC1CCN(CCC)CC1.I.
What is the InChIKey of 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is ONAWRSTXNREUCT-CVDVRWGVSA-N. The full InChI is InChI=1S/C15H30N4.HI/c1-4-6-7-10-17-15(16-3)18-14-8-12-19(11-5-2)13-9-14;/h4,6,14H,5,7-13H2,1-3H3,(H2,16,17,18);1H/b6-4+;.
What are the key properties of 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 394.35 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 2-methyl-1-[(E)-pent-3-enyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111791612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).