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

C15H23FN4O — CID 111043668

IUPACN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)NC(C)(C)C)cc1F
InChIInChI=1S/C15H23FN4O/c1-10-5-6-11(9-12(10)16)13(21)18-7-8-19-14(17)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,18,21)(H3,17,19,20)
InChIKeySKPPSNYREBHZRI-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.57
Rot. Bonds4

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

N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111043668) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111043668
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC NameN-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)NC(C)(C)C)cc1F
InChIInChI=1S/C15H23FN4O/c1-10-5-6-11(9-12(10)16)13(21)18-7-8-19-14(17)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,18,21)(H3,17,19,20)
InChIKeySKPPSNYREBHZRI-UHFFFAOYSA-N
XLogP1.57
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.57
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-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-bromobenzamide
CID 111095074
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111043687
N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111720905
N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110029764
N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111385668
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[[ethylamino-(prop-2-ynylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 136921877
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042782
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
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-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111043668) is N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCC/N=C(\N)NC(C)(C)C)cc1F.
What is the InChIKey of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is SKPPSNYREBHZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c1-10-5-6-11(9-12(10)16)13(21)18-7-8-19-14(17)20-15(2,3)4/h5-6,9H,7-8H2,1-4H3,(H,18,21)(H3,17,19,20).
What are the key properties of N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 294.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111043668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).