N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

C21H33N7O — CID 111699683

IUPACN-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCn2cnnc2CC)cc1
InChIInChI=1S/C21H33N7O/c1-4-7-12-23-20(29)18-10-8-17(9-11-18)15-25-21(22-6-3)24-13-14-28-16-26-27-19(28)5-2/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,29)(H2,22,24,25)
InChIKeyAOPSBWQHFJZUNX-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.13
Rot. Bonds11

About N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide

N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (PubChem CID 111699683) has the molecular formula C21H33N7O and a molecular weight of 399.54 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
PubChem CID111699683
Molecular FormulaC21H33N7O
Molecular Weight399.54 g/mol
Exact Mass399.27
IUPAC NameN-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCn2cnnc2CC)cc1
InChIInChI=1S/C21H33N7O/c1-4-7-12-23-20(29)18-10-8-17(9-11-18)15-25-21(22-6-3)24-13-14-28-16-26-27-19(28)5-2/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,29)(H2,22,24,25)
InChIKeyAOPSBWQHFJZUNX-UHFFFAOYSA-N
XLogP2.13
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
ethyl 4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111699124
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111511735
N-[4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111699329
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111699371
2-[[butylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517307
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494697
methyl 4-[2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]ethyl]benzoate
CID 111700341
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide (CID 111699683) is N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCCn2cnnc2CC)cc1.
What is the InChIKey of N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
The InChIKey is AOPSBWQHFJZUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O/c1-4-7-12-23-20(29)18-10-8-17(9-11-18)15-25-21(22-6-3)24-13-14-28-16-26-27-19(28)5-2/h8-11,16H,4-7,12-15H2,1-3H3,(H,23,29)(H2,22,24,25).
What are the key properties of N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide?
N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide has a molecular weight of 399.54 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111699683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).