1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

C20H35IN4 — CID 111125333

IUPAC1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(C)CC2)cc1)NC(C)C.I
InChIInChI=1S/C20H34N4.HI/c1-5-21-20(23-16(2)3)22-14-18-6-8-19(9-7-18)15-24-12-10-17(4)11-13-24;/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeySHIRDQPFBHNVDE-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.00
Rot. Bonds6

About 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111125333) has the molecular formula C20H35IN4 and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111125333
Molecular FormulaC20H35IN4
Molecular Weight458.43 g/mol
Exact Mass458.19
IUPAC Name1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCC(C)CC2)cc1)NC(C)C.I
InChIInChI=1S/C20H34N4.HI/c1-5-21-20(23-16(2)3)22-14-18-6-8-19(9-7-18)15-24-12-10-17(4)11-13-24;/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23);1H
InChIKeySHIRDQPFBHNVDE-UHFFFAOYSA-N
XLogP4.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.00
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-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929604
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110942845
1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110945804
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111191000
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111767896
1-ethyl-3-(3-methoxypropyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110976827
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111235297
1-(4-ethoxybutyl)-3-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111945553
1-ethyl-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111767897

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111125333) is 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCC(C)CC2)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is SHIRDQPFBHNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4.HI/c1-5-21-20(23-16(2)3)22-14-18-6-8-19(9-7-18)15-24-12-10-17(4)11-13-24;/h6-9,16-17H,5,10-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 458.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111125333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).