N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C23H38IN5 — CID 111495273

IUPACN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc21.I
InChIInChI=1S/C23H37N5.HI/c1-3-24-22(28-16-11-20-9-5-6-10-21(20)28)25-19-23(12-17-26(2)18-13-23)27-14-7-4-8-15-27;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H,24,25);1H
InChIKeyKIXIRBMAHDHAAI-UHFFFAOYSA-N
MW511.50 g/mol
LogP3.58
Rot. Bonds4

About N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 111495273) has the molecular formula C23H38IN5 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID111495273
Molecular FormulaC23H38IN5
Molecular Weight511.50 g/mol
Exact Mass511.22
IUPAC NameN-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc21.I
InChIInChI=1S/C23H37N5.HI/c1-3-24-22(28-16-11-20-9-5-6-10-21(20)28)25-19-23(12-17-26(2)18-13-23)27-14-7-4-8-15-27;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H,24,25);1H
InChIKeyKIXIRBMAHDHAAI-UHFFFAOYSA-N
XLogP3.58
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
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

N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983882
4-acetyl-N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111493491
N-ethyl-N'-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983830
N'-(cyclopropylmethyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985097
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
N-ethyl-4-(furan-2-carbonyl)-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111497354
N'-[2-(diethylamino)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984245
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111497433
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111988080
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984117
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
N-ethyl-N'-(furan-2-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984233

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 111495273) is N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)N1CCc2ccccc21.I.
What is the InChIKey of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is KIXIRBMAHDHAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5.HI/c1-3-24-22(28-16-11-20-9-5-6-10-21(20)28)25-19-23(12-17-26(2)18-13-23)27-14-7-4-8-15-27;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 511.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111495273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).