1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C17H29IN4 — CID 111055120

IUPAC1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(CC)N2CCCC2)c1.I
InChIInChI=1S/C17H28N4.HI/c1-3-14-8-7-9-15(12-14)20-17(18)19-13-16(4-2)21-10-5-6-11-21;/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,18,19,20);1H
InChIKeyPNUIKWQQWKDTLT-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.47
Rot. Bonds6

About 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111055120) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111055120
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(CC)N2CCCC2)c1.I
InChIInChI=1S/C17H28N4.HI/c1-3-14-8-7-9-15(12-14)20-17(18)19-13-16(4-2)21-10-5-6-11-21;/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,18,19,20);1H
InChIKeyPNUIKWQQWKDTLT-UHFFFAOYSA-N
XLogP3.47
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.47
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-(3,5-dimethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055095
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055135
1-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine
CID 111055123
1-(3-ethylphenyl)-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111027456
1-(3-ethylphenyl)-2-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111056610
1-(3-ethylphenyl)-2-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111086038
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
1-(3-ethylphenyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111080466
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethylphenyl)guanidine
CID 111054747
1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111757970

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111055120) is 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CC(CC)N2CCCC2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is PNUIKWQQWKDTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-3-14-8-7-9-15(12-14)20-17(18)19-13-16(4-2)21-10-5-6-11-21;/h7-9,12,16H,3-6,10-11,13H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.47, 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-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111055120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).