N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

C23H31IN4O — CID 110983387

IUPACN-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)N1CCc2ccccc21.I
InChIInChI=1S/C23H30N4O.HI/c1-2-24-23(27-11-10-21-8-3-4-9-22(21)27)25-17-19-6-5-7-20(16-19)18-26-12-14-28-15-13-26;/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,25);1H
InChIKeyNDLQXGNACJOCTQ-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.66
Rot. Bonds5

About N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide

N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (PubChem CID 110983387) has the molecular formula C23H31IN4O and a molecular weight of 506.43 g/mol. Its IUPAC name is N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
PubChem CID110983387
Molecular FormulaC23H31IN4O
Molecular Weight506.43 g/mol
Exact Mass506.15
IUPAC NameN-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)N1CCc2ccccc21.I
InChIInChI=1S/C23H30N4O.HI/c1-2-24-23(27-11-10-21-8-3-4-9-22(21)27)25-17-19-6-5-7-20(16-19)18-26-12-14-28-15-13-26;/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,25);1H
InChIKeyNDLQXGNACJOCTQ-UHFFFAOYSA-N
XLogP3.66
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.66
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'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983388
N-ethyl-4-(2-hydroxyphenyl)-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184592
N-ethyl-N'-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984863
N-ethyl-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 119116530
N-ethyl-N'-(furan-2-ylmethyl)-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984233
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111727370
N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983454
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
N-ethyl-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983384
N-ethyl-3-morpholin-4-yl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111727371

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide (CID 110983387) is N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)N1CCc2ccccc21.I.
What is the InChIKey of N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
The InChIKey is NDLQXGNACJOCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O.HI/c1-2-24-23(27-11-10-21-8-3-4-9-22(21)27)25-17-19-6-5-7-20(16-19)18-26-12-14-28-15-13-26;/h3-9,16H,2,10-15,17-18H2,1H3,(H,24,25);1H.
What are the key properties of N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide?
N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110983387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).