1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C18H31IN4 — CID 111109746

IUPAC1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N2CCC(C)CC2)cc1)NCC.I
InChIInChI=1S/C18H30N4.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)22-12-10-15(3)11-13-22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeySLRCNKFKJXBZQG-UHFFFAOYSA-N
MW430.38 g/mol
LogP3.62
Rot. Bonds5

About 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111109746) has the molecular formula C18H31IN4 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111109746
Molecular FormulaC18H31IN4
Molecular Weight430.38 g/mol
Exact Mass430.16
IUPAC Name1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(N2CCC(C)CC2)cc1)NCC.I
InChIInChI=1S/C18H30N4.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)22-12-10-15(3)11-13-22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H
InChIKeySLRCNKFKJXBZQG-UHFFFAOYSA-N
XLogP3.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
1-ethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111789007
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211372
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982582
1-(cyclopropylmethyl)-3-ethyl-2-[[6-(4-methylpiperidin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111869931
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125333
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169571
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 43280257
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111183629

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111109746) is 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccc(N2CCC(C)CC2)cc1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SLRCNKFKJXBZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4.HI/c1-4-19-18(20-5-2)21-14-16-6-8-17(9-7-16)22-12-10-15(3)11-13-22;/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 430.38 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111109746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).