2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C17H31IN4O — CID 111036143

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)NC(C)COC)cc1.I
InChIInChI=1S/C17H30N4O.HI/c1-5-21(6-2)12-16-9-7-15(8-10-16)11-19-17(18)20-14(3)13-22-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyXRGBEZBDPRMJJM-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.59
Rot. Bonds9

About 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111036143) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111036143
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)NC(C)COC)cc1.I
InChIInChI=1S/C17H30N4O.HI/c1-5-21(6-2)12-16-9-7-15(8-10-16)11-19-17(18)20-14(3)13-22-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H
InChIKeyXRGBEZBDPRMJJM-UHFFFAOYSA-N
XLogP2.59
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
1-(1-methoxypropan-2-yl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111045402
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-(1-methoxypropan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75482122
1-(1-methoxypropan-2-yl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine
CID 111054295
2-[[4-[cyclohexyl(methyl)amino]phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087668
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
1-(1-methoxypropan-2-yl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111038786
2-[(3-bromophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111044563
1-(1-methoxypropan-2-yl)-2-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111804468
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805359

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111036143) is 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN(CC)Cc1ccc(C/N=C(\N)NC(C)COC)cc1.I.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is XRGBEZBDPRMJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-5-21(6-2)12-16-9-7-15(8-10-16)11-19-17(18)20-14(3)13-22-4;/h7-10,14H,5-6,11-13H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111036143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).