N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide

C22H31N5O — CID 111193878

IUPACN-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2ccccn2)cc1
InChIInChI=1S/C22H31N5O/c1-3-5-14-25-21(28)19-11-9-18(10-12-19)17-27-22(23-4-2)26-16-13-20-8-6-7-15-24-20/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,25,28)(H2,23,26,27)
InChIKeyREWVWMILFOBVFD-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.91
Rot. Bonds10

About N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide

N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide (PubChem CID 111193878) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
PubChem CID111193878
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2ccccn2)cc1
InChIInChI=1S/C22H31N5O/c1-3-5-14-25-21(28)19-11-9-18(10-12-19)17-27-22(23-4-2)26-16-13-20-8-6-7-15-24-20/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,25,28)(H2,23,26,27)
InChIKeyREWVWMILFOBVFD-UHFFFAOYSA-N
XLogP2.91
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
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-butyl-4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110968809
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191579
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111191478
N-butan-2-yl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111191477
4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191603
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192875
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111191243
N-butyl-4-[[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 110995951
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
1-ethyl-2-(naphthalen-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111191622
3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111192760

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide (CID 111193878) is N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCCc2ccccn2)cc1.
What is the InChIKey of N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is REWVWMILFOBVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-3-5-14-25-21(28)19-11-9-18(10-12-19)17-27-22(23-4-2)26-16-13-20-8-6-7-15-24-20/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,25,28)(H2,23,26,27).
What are the key properties of N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide?
N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 381.52 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111193878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).