N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide

C21H22FN3O — CID 86268314

IUPACN-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C21H22FN3O/c22-18-7-8-20(19(23)10-18)24-21(26)17-5-3-14(4-6-17)9-16-12-25(13-16)11-15-1-2-15/h3-10,15H,1-2,11-13,23H2,(H,24,26)
InChIKeyUHXITXVWOVIQTP-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.77
Rot. Bonds5

About N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide

N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide (PubChem CID 86268314) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide
PubChem CID86268314
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC NameN-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide
SMILESNc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1
InChIInChI=1S/C21H22FN3O/c22-18-7-8-20(19(23)10-18)24-21(26)17-5-3-14(4-6-17)9-16-12-25(13-16)11-15-1-2-15/h3-10,15H,1-2,11-13,23H2,(H,24,26)
InChIKeyUHXITXVWOVIQTP-UHFFFAOYSA-N
XLogP3.77
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzoyl]amino]-5-fluorophenyl]carbamate
CID 135182531
2-(2-amino-4-fluorophenyl)-1-[4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]phenyl]ethanone
CID 161011246
N-(2-amino-4-fluorophenyl)pyridine-4-carboxamide
CID 16772506
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
N-(2-aminophenyl)-4-[[1-(3H-inden-5-ylmethyl)azetidin-3-ylidene]methyl]benzamide
CID 161388785
N-(2-amino-4-fluorophenyl)-4-[[(1R)-2-phenylcyclopropanecarbonyl]amino]benzamide
CID 139325533
N-(2-amino-4-fluorophenyl)-4-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]benzamide
CID 139325532
N-(2-amino-4-fluorophenyl)acetamide;ethane
CID 178102337
4-amino-N-(4-fluoro-2-methylphenyl)benzamide
CID 16781461
3-amino-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 16784210
N-(2-aminophenyl)-4-[(Z)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]benzamide
CID 68769109
N-(2-aminophenyl)-4-[(E)-3-(cyclopropylamino)-2-(4-fluorophenyl)prop-1-enyl]benzamide
CID 59575560

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide?
The IUPAC name of N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide (CID 86268314) is N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide.
What is the SMILES notation for N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide?
The canonical SMILES for N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide is Nc1cc(F)ccc1NC(=O)c1ccc(C=C2CN(CC3CC3)C2)cc1.
What is the InChIKey of N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide?
The InChIKey is UHXITXVWOVIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-18-7-8-20(19(23)10-18)24-21(26)17-5-3-14(4-6-17)9-16-12-25(13-16)11-15-1-2-15/h3-10,15H,1-2,11-13,23H2,(H,24,26).
What are the key properties of N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide?
N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide has a molecular weight of 351.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-fluorophenyl)-4-[[1-(cyclopropylmethyl)azetidin-3-ylidene]methyl]benzamide is sourced from PubChem (CID 86268314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).