N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

C18H21FN4O — CID 111043648

IUPACN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1cccc(N/C(N)=N/CCNC(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H21FN4O/c1-12-4-3-5-15(10-12)23-18(20)22-9-8-21-17(24)14-7-6-13(2)16(19)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H3,20,22,23)
InChIKeyZRKUJRCDAMYCAC-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.60
Rot. Bonds5

About N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111043648) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111043648
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC NameN-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1cccc(N/C(N)=N/CCNC(=O)c2ccc(C)c(F)c2)c1
InChIInChI=1S/C18H21FN4O/c1-12-4-3-5-15(10-12)23-18(20)22-9-8-21-17(24)14-7-6-13(2)16(19)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H3,20,22,23)
InChIKeyZRKUJRCDAMYCAC-UHFFFAOYSA-N
XLogP2.60
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.60
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'}

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Related Compounds

N-[2-[[amino(anilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 110914738
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111043687
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668
N-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]-3-methylbenzamide
CID 111075767
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111720905
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
CID 111075534
3-fluoro-4-methyl-N-[3-(propylcarbamoyl)phenyl]benzamide
CID 46465371
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]-4-chlorobenzamide
CID 111042938
N-[2-[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111075780

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111043648) is N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1cccc(N/C(N)=N/CCNC(=O)c2ccc(C)c(F)c2)c1.
What is the InChIKey of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is ZRKUJRCDAMYCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-12-4-3-5-15(10-12)23-18(20)22-9-8-21-17(24)14-7-6-13(2)16(19)11-14/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H3,20,22,23).
What are the key properties of N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 328.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111043648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).