N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

C16H21FN4O — CID 136921877

IUPACN-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC#CCN/C(=N/CCNC(=O)c1ccc(C)c(F)c1)NCC
InChIInChI=1S/C16H21FN4O/c1-4-8-20-16(18-5-2)21-10-9-19-15(22)13-7-6-12(3)14(17)11-13/h1,6-7,11H,5,8-10H2,2-3H3,(H,19,22)(H2,18,20,21)
InChIKeyKOFKDYWQGLPVTK-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.05
Rot. Bonds6

About N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 136921877) has the molecular formula C16H21FN4O and a molecular weight of 304.37 g/mol. Its IUPAC name is N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID136921877
Molecular FormulaC16H21FN4O
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC NameN-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESC#CCN/C(=N/CCNC(=O)c1ccc(C)c(F)c1)NCC
InChIInChI=1S/C16H21FN4O/c1-4-8-20-16(18-5-2)21-10-9-19-15(22)13-7-6-12(3)14(17)11-13/h1,6-7,11H,5,8-10H2,2-3H3,(H,19,22)(H2,18,20,21)
InChIKeyKOFKDYWQGLPVTK-UHFFFAOYSA-N
XLogP1.05
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide
CID 136922199
4-bromo-N-[3-[[ethylamino-(prop-2-ynylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 136922198
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
CID 138994545
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110963951
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
N-[2-[bis(ethylamino)methylideneamino]ethyl]-3-methylbenzamide
CID 110917968
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111214316
N-[2-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111872956
ethyl 4-[N-ethyl-N'-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162624

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 136921877) is N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is C#CCN/C(=N/CCNC(=O)c1ccc(C)c(F)c1)NCC.
What is the InChIKey of N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is KOFKDYWQGLPVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O/c1-4-8-20-16(18-5-2)21-10-9-19-15(22)13-7-6-12(3)14(17)11-13/h1,6-7,11H,5,8-10H2,2-3H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 304.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 136921877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).