4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide

C22H27N5O — CID 110995217

IUPAC4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27N5O/c1-3-24-22(27-14-16-8-10-17(11-9-16)21(28)23-2)25-13-12-18-15-26-20-7-5-4-6-19(18)20/h4-11,15,26H,3,12-14H2,1-2H3,(H,23,28)(H2,24,25,27)
InChIKeyKBUDGLHTSFYODB-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.83
Rot. Bonds7

About 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide

4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide (PubChem CID 110995217) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
PubChem CID110995217
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H27N5O/c1-3-24-22(27-14-16-8-10-17(11-9-16)21(28)23-2)25-13-12-18-15-26-20-7-5-4-6-19(18)20/h4-11,15,26H,3,12-14H2,1-2H3,(H,23,28)(H2,24,25,27)
InChIKeyKBUDGLHTSFYODB-UHFFFAOYSA-N
XLogP2.83
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995225
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
4-[[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110995215
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 110996502
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111791088
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110995439
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide (CID 110995217) is 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide is CCN/C(=N\Cc1ccc(C(=O)NC)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide?
The InChIKey is KBUDGLHTSFYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-24-22(27-14-16-8-10-17(11-9-16)21(28)23-2)25-13-12-18-15-26-20-7-5-4-6-19(18)20/h4-11,15,26H,3,12-14H2,1-2H3,(H,23,28)(H2,24,25,27).
What are the key properties of 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide?
4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide has a molecular weight of 377.49 g/mol, XLogP of 2.83, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 110995217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).