3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide

C24H22F2N4 — CID 143629536

IUPAC3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(-c2ccc(F)c(CNC3Cc4ccccc4C3)c2F)c1
InChIInChI=1S/C24H22F2N4/c25-22-9-8-20(17-6-3-7-18(10-17)24(28)30-14-27)23(26)21(22)13-29-19-11-15-4-1-2-5-16(15)12-19/h1-10,14,19,29H,11-13H2,(H3,27,28,30)
InChIKeyGPJOQKSNUAMFAG-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.20
Rot. Bonds6

About 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide

3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide (PubChem CID 143629536) has the molecular formula C24H22F2N4 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide
PubChem CID143629536
Molecular FormulaC24H22F2N4
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1cccc(-c2ccc(F)c(CNC3Cc4ccccc4C3)c2F)c1
InChIInChI=1S/C24H22F2N4/c25-22-9-8-20(17-6-3-7-18(10-17)24(28)30-14-27)23(26)21(22)13-29-19-11-15-4-1-2-5-16(15)12-19/h1-10,14,19,29H,11-13H2,(H3,27,28,30)
InChIKeyGPJOQKSNUAMFAG-UHFFFAOYSA-N
XLogP4.20
TPSA74.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-fluorophenyl]-N'-methanimidoylbenzenecarboximidamide
CID 143629632
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-fluorophenyl]benzamide;hydrochloride
CID 68603662
4-[3-[4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]phenyl]-1,2,4-triazol-1-yl]-2,2-dimethylbutanoic acid
CID 67160342
3-chloro-4-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-fluorophenyl]benzamide
CID 24945882
[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3,5-difluorophenyl]boronic acid
CID 59316459
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-3-methylbenzamide
CID 58276465
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-4-fluorophenyl]benzamide;hydrochloride
CID 68604408
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 87512737
3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
2-chloro-3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-fluorophenyl]benzamide
CID 59316490
3-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
CID 68606145
N-[[2-fluoro-3-[3-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine
CID 59316538

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide?
The IUPAC name of 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide (CID 143629536) is 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide.
What is the SMILES notation for 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide?
The canonical SMILES for 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1cccc(-c2ccc(F)c(CNC3Cc4ccccc4C3)c2F)c1.
What is the InChIKey of 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide?
The InChIKey is GPJOQKSNUAMFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4/c25-22-9-8-20(17-6-3-7-18(10-17)24(28)30-14-27)23(26)21(22)13-29-19-11-15-4-1-2-5-16(15)12-19/h1-10,14,19,29H,11-13H2,(H3,27,28,30).
What are the key properties of 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide?
3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 404.46 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2,4-difluorophenyl]-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 143629536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).