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

C15H21FN4O — CID 110029764

IUPACN-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)N(C)C2CC2)cc1F
InChIInChI=1S/C15H21FN4O/c1-10-3-4-11(9-13(10)16)14(21)18-7-8-19-15(17)20(2)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,17,19)(H,18,21)
InChIKeyPJOPAAZTNXUFMC-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.27
Rot. Bonds5

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

N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 110029764) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID110029764
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC NameN-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)N(C)C2CC2)cc1F
InChIInChI=1S/C15H21FN4O/c1-10-3-4-11(9-13(10)16)14(21)18-7-8-19-15(17)20(2)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,17,19)(H,18,21)
InChIKeyPJOPAAZTNXUFMC-UHFFFAOYSA-N
XLogP1.27
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
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-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668
N-[2-[[amino(anilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 110914738
N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-2-chlorobenzamide;hydroiodide
CID 110029755
N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111927802
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111190243
N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111720905
N-[2-(cyclopropylcarbamoylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 36508254
ethane;3-fluoro-N-(2-fluoroethyl)-4-methylbenzamide
CID 144686533
N-[2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 110963951
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-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 110029764) is N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCC/N=C(\N)N(C)C2CC2)cc1F.
What is the InChIKey of N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is PJOPAAZTNXUFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c1-10-3-4-11(9-13(10)16)14(21)18-7-8-19-15(17)20(2)12-5-6-12/h3-4,9,12H,5-8H2,1-2H3,(H2,17,19)(H,18,21).
What are the key properties of N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 292.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 110029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).