2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

C20H33IN4O2 — CID 109387284

IUPAC2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(22-14-15-5-6-15)23-16-7-9-24(10-8-16)17-11-18(25-2)13-19(12-17)26-3;/h11-13,15-16H,4-10,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLXCCZOFRWDHKCB-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.26
Rot. Bonds7

About 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (PubChem CID 109387284) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
PubChem CID109387284
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-21-20(22-14-15-5-6-15)23-16-7-9-24(10-8-16)17-11-18(25-2)13-19(12-17)26-3;/h11-13,15-16H,4-10,14H2,1-3H3,(H2,21,22,23);1H
InChIKeyLXCCZOFRWDHKCB-UHFFFAOYSA-N
XLogP3.26
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-propylguanidine;hydroiodide
CID 109387148
2-butyl-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109387461
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109387910
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 109387274
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(4-methylpentyl)guanidine;hydroiodide
CID 109387308
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 109387581
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 109387438
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111925156
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109387122
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 109388089
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine
CID 109388720
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (CID 109387284) is 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CC1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.I.
What is the InChIKey of 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The InChIKey is LXCCZOFRWDHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-21-20(22-14-15-5-6-15)23-16-7-9-24(10-8-16)17-11-18(25-2)13-19(12-17)26-3;/h11-13,15-16H,4-10,14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109387284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).