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

C25H33N5O — CID 110995951

IUPACN-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H33N5O/c1-3-5-15-27-24(31)20-12-10-19(11-13-20)17-30-25(26-4-2)28-16-14-21-18-29-23-9-7-6-8-22(21)23/h6-13,18,29H,3-5,14-17H2,1-2H3,(H,27,31)(H2,26,28,30)
InChIKeyUJDHTHXLAMTGSQ-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.00
Rot. Bonds10

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

N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 110995951) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID110995951
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC NameN-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C25H33N5O/c1-3-5-15-27-24(31)20-12-10-19(11-13-20)17-30-25(26-4-2)28-16-14-21-18-29-23-9-7-6-8-22(21)23/h6-13,18,29H,3-5,14-17H2,1-2H3,(H,27,31)(H2,26,28,30)
InChIKeyUJDHTHXLAMTGSQ-UHFFFAOYSA-N
XLogP4.00
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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

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,N-diethyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995213
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110995466
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
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-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-propylguanidine
CID 110996369
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110995228
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111193878

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 110995951) is N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is UJDHTHXLAMTGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-3-5-15-27-24(31)20-12-10-19(11-13-20)17-30-25(26-4-2)28-16-14-21-18-29-23-9-7-6-8-22(21)23/h6-13,18,29H,3-5,14-17H2,1-2H3,(H,27,31)(H2,26,28,30).
What are the key properties of N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide?
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 4.00, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 110995951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).