N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide

C21H27FN4O — CID 111846689

IUPACN-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-16(11-18)13-25-21(24-5-2)26-14-17-10-9-15(3)19(22)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,27)(H2,24,25,26)
InChIKeyJBONZECIVPUZGY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.14
Rot. Bonds7

About N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide

N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide (PubChem CID 111846689) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
PubChem CID111846689
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC NameN-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(C)c(F)c2)c1
InChIInChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-16(11-18)13-25-21(24-5-2)26-14-17-10-9-15(3)19(22)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,27)(H2,24,25,26)
InChIKeyJBONZECIVPUZGY-UHFFFAOYSA-N
XLogP3.14
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.14
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

N-ethyl-3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899980
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
3-[[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111175891
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 111201650
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111998917
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457
3-[[[ethylamino-[(4-fluoro-3-methylphenyl)methylamino]methylidene]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111853852
N-[2-(dimethylamino)ethyl]-3-[[[ethylamino-[(4-fluorophenyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111233342
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111845111
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide (CID 111846689) is N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NCc2ccc(C)c(F)c2)c1.
What is the InChIKey of N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JBONZECIVPUZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-4-23-20(27)18-8-6-7-16(11-18)13-25-21(24-5-2)26-14-17-10-9-15(3)19(22)12-17/h6-12H,4-5,13-14H2,1-3H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide?
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111846689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).