1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide

C20H35IN4 — CID 110948427

IUPAC1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H34N4.HI/c1-5-21-20(23-17(4)19-11-7-6-8-12-19)22-14-18-10-9-13-24(15-18)16(2)3;/h6-8,11-12,16-18H,5,9-10,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCTFVPPIQOJNYNT-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.04
Rot. Bonds6

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

1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110948427) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID110948427
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN(C(C)C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H34N4.HI/c1-5-21-20(23-17(4)19-11-7-6-8-12-19)22-14-18-10-9-13-24(15-18)16(2)3;/h6-8,11-12,16-18H,5,9-10,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyCTFVPPIQOJNYNT-UHFFFAOYSA-N
XLogP4.04
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.04
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'}

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Related Compounds

1-butan-2-yl-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110943909
tert-butyl 3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110948103
1-ethyl-3-(3-phenoxypropyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111418316
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenylethyl)guanidine
CID 111545653
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949567
2-benzyl-1-ethyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 110952879
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545994
1-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849352
1-ethyl-3-(3-methylbutyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 110977655
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111345300
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111352621

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide (CID 110948427) is 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN(C(C)C)C1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CTFVPPIQOJNYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-5-21-20(23-17(4)19-11-7-6-8-12-19)22-14-18-10-9-13-24(15-18)16(2)3;/h6-8,11-12,16-18H,5,9-10,13-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110948427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).