1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide

C18H31IN4 — CID 111077526

IUPAC1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\N)Nc2cccc(CC)c2)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-3-10-22-11-8-16(9-12-22)14-20-18(19)21-17-7-5-6-15(4-2)13-17;/h5-7,13,16H,3-4,8-12,14H2,1-2H3,(H3,19,20,21);1H
InChIKeyUSBMHBPWKBLMBS-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.72
Rot. Bonds6

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

1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111077526) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID111077526
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(C/N=C(\N)Nc2cccc(CC)c2)CC1.I
InChIInChI=1S/C18H30N4.HI/c1-3-10-22-11-8-16(9-12-22)14-20-18(19)21-17-7-5-6-15(4-2)13-17;/h5-7,13,16H,3-4,8-12,14H2,1-2H3,(H3,19,20,21);1H
InChIKeyUSBMHBPWKBLMBS-UHFFFAOYSA-N
XLogP3.72
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.72
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-(3-ethylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810814
1-(3-phenoxyphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111599573
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(3-ethylphenyl)guanidine
CID 111752612
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-(3-methylphenyl)guanidine
CID 111859922
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(3-ethylphenyl)guanidine
CID 111084695
1-(3-methoxyphenyl)-2-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111086732
1-(2,6-diethylphenyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081775
2-[[1-(3-methylbutyl)piperidin-4-yl]methyl]-1-phenylguanidine
CID 111858324
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111065554
2-[(1-propylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111081784
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
1-(3-methoxyphenyl)-2-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111086827

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111077526) is 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is CCCN1CCC(C/N=C(\N)Nc2cccc(CC)c2)CC1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is USBMHBPWKBLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-3-10-22-11-8-16(9-12-22)14-20-18(19)21-17-7-5-6-15(4-2)13-17;/h5-7,13,16H,3-4,8-12,14H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111077526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).