N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

C21H25FN4O — CID 111720905

IUPACN-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)Nc2cccc3c2CCCC3)cc1F
InChIInChI=1S/C21H25FN4O/c1-14-9-10-16(13-18(14)22)20(27)24-11-12-25-21(23)26-19-8-4-6-15-5-2-3-7-17(15)19/h4,6,8-10,13H,2-3,5,7,11-12H2,1H3,(H,24,27)(H3,23,25,26)
InChIKeyPWZOQQNDOVLQQA-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.17
Rot. Bonds5

About N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide

N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (PubChem CID 111720905) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
PubChem CID111720905
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC NameN-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC/N=C(\N)Nc2cccc3c2CCCC3)cc1F
InChIInChI=1S/C21H25FN4O/c1-14-9-10-16(13-18(14)22)20(27)24-11-12-25-21(23)26-19-8-4-6-15-5-2-3-7-17(15)19/h4,6,8-10,13H,2-3,5,7,11-12H2,1H3,(H,24,27)(H3,23,25,26)
InChIKeyPWZOQQNDOVLQQA-UHFFFAOYSA-N
XLogP3.17
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.17
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-(3-methylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043648
N-[2-[[amino(anilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 110914738
N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111720888
N-[2-[[amino-(tert-butylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide
CID 111043668
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111043687
2-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111720591
3-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N,N-dimethylpropanamide
CID 111721263
4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111720979
2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111812467
2-[2-(3-methyl-1,2-oxazol-5-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 120973807
2-(3-anilinopropyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 111721533
2-(5-methoxypentyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721526

Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide (CID 111720905) is N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCC/N=C(\N)Nc2cccc3c2CCCC3)cc1F.
What is the InChIKey of N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
The InChIKey is PWZOQQNDOVLQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-14-9-10-16(13-18(14)22)20(27)24-11-12-25-21(23)26-19-8-4-6-15-5-2-3-7-17(15)19/h4,6,8-10,13H,2-3,5,7,11-12H2,1H3,(H,24,27)(H3,23,25,26).
What are the key properties of N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide?
N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide has a molecular weight of 368.46 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]ethyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 111720905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).