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

C25H33N5O — CID 110995213

IUPACN,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H33N5O/c1-4-26-25(27-16-15-21-18-28-23-10-8-7-9-22(21)23)29-17-19-11-13-20(14-12-19)24(31)30(5-2)6-3/h7-14,18,28H,4-6,15-17H2,1-3H3,(H2,26,27,29)
InChIKeyURMFNXMNWUUQBQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.95
Rot. Bonds9

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

N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 110995213) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID110995213
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C25H33N5O/c1-4-26-25(27-16-15-21-18-28-23-10-8-7-9-22(21)23)29-17-19-11-13-20(14-12-19)24(31)30(5-2)6-3/h7-14,18,28H,4-6,15-17H2,1-3H3,(H2,26,27,29)
InChIKeyURMFNXMNWUUQBQ-UHFFFAOYSA-N
XLogP3.95
TPSA72.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
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

4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 110995217
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
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
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
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826716
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110995439
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 110996636

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 110995213) is N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)N(CC)CC)cc1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is URMFNXMNWUUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-4-26-25(27-16-15-21-18-28-23-10-8-7-9-22(21)23)29-17-19-11-13-20(14-12-19)24(31)30(5-2)6-3/h7-14,18,28H,4-6,15-17H2,1-3H3,(H2,26,27,29).
What are the key properties of N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110995213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).