1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide

C23H41IN4O — CID 111195607

IUPAC1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(N2CCC(CO)CC2)cc1)NCC.I
InChIInChI=1S/C23H40N4O.HI/c1-4-6-7-8-19(3)26-23(24-5-2)25-17-20-9-11-22(12-10-20)27-15-13-21(18-28)14-16-27;/h9-12,19,21,28H,4-8,13-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyBQORUNUFLKUFGD-UHFFFAOYSA-N
MW516.51 g/mol
LogP4.54
Rot. Bonds10

About 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111195607) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111195607
Molecular FormulaC23H41IN4O
Molecular Weight516.51 g/mol
Exact Mass516.23
IUPAC Name1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(N2CCC(CO)CC2)cc1)NCC.I
InChIInChI=1S/C23H40N4O.HI/c1-4-6-7-8-19(3)26-23(24-5-2)25-17-20-9-11-22(12-10-20)27-15-13-21(18-28)14-16-27;/h9-12,19,21,28H,4-8,13-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyBQORUNUFLKUFGD-UHFFFAOYSA-N
XLogP4.54
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 110999732
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178571
1-[1-(2-chlorophenyl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111319496
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982582
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 111378174
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111211372
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
1-ethyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169571
1,3-diethyl-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111109746
N-ethyl-N'-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442701
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide (CID 111195607) is 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide is CCCCCC(C)N/C(=N/Cc1ccc(N2CCC(CO)CC2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BQORUNUFLKUFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-4-6-7-8-19(3)26-23(24-5-2)25-17-20-9-11-22(12-10-20)27-15-13-21(18-28)14-16-27;/h9-12,19,21,28H,4-8,13-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111195607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).