1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

C21H33N5O — CID 110983760

IUPAC1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H33N5O/c1-2-23-21(26-16-11-17-7-3-4-8-19(17)26)24-12-5-6-13-25-14-9-18(10-15-25)20(22)27/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H2,22,27)(H,23,24)
InChIKeyDFWVOXHRWBJZBN-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.99
Rot. Bonds7

About 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 110983760) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID110983760
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCc2ccccc21
InChIInChI=1S/C21H33N5O/c1-2-23-21(26-16-11-17-7-3-4-8-19(17)26)24-12-5-6-13-25-14-9-18(10-15-25)20(22)27/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H2,22,27)(H,23,24)
InChIKeyDFWVOXHRWBJZBN-UHFFFAOYSA-N
XLogP1.99
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983612
N'-(3-ethoxypropyl)-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110984024
N'-[4-(diethylamino)butyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 110983746
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985179
N'-[3-(diethylamino)propyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984305
N-ethyl-N'-[3-(methanesulfonamido)propyl]-2,3-dihydroindole-1-carboximidamide
CID 110983998
N-ethyl-N'-[3-(4-methylpyrazol-1-yl)propyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984117
tert-butyl N-[3-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]propyl]carbamate
CID 110985252
N'-[2-(2-butoxyethoxy)ethyl]-N-ethyl-2,3-dihydroindole-1-carboximidamide
CID 111495414
N-[2-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 110984746
N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110985189

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (CID 110983760) is 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCc2ccccc21.
What is the InChIKey of 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is DFWVOXHRWBJZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-2-23-21(26-16-11-17-7-3-4-8-19(17)26)24-12-5-6-13-25-14-9-18(10-15-25)20(22)27/h3-4,7-8,18H,2,5-6,9-16H2,1H3,(H2,22,27)(H,23,24).
What are the key properties of 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 110983760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).