[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate

C29H24F2N4O2 — CID 22927137

IUPAC[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c3ccccc3nc2c1C
InChIInChI=1S/C29H24F2N4O2/c1-16-7-8-25-27(17(16)2)35-26-6-4-3-5-24(26)28(25)33-22-10-18(9-21(32)14-22)15-37-29(36)34-23-12-19(30)11-20(31)13-23/h3-14H,15,32H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyKKKGYFHWCRCRNH-UHFFFAOYSA-N
MW498.53 g/mol
LogP7.36
Rot. Bonds5

About [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate

[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate (PubChem CID 22927137) has the molecular formula C29H24F2N4O2 and a molecular weight of 498.53 g/mol. Its IUPAC name is [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
PubChem CID22927137
Molecular FormulaC29H24F2N4O2
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c3ccccc3nc2c1C
InChIInChI=1S/C29H24F2N4O2/c1-16-7-8-25-27(17(16)2)35-26-6-4-3-5-24(26)28(25)33-22-10-18(9-21(32)14-22)15-37-29(36)34-23-12-19(30)11-20(31)13-23/h3-14H,15,32H2,1-2H3,(H,33,35)(H,34,36)
InChIKeyKKKGYFHWCRCRNH-UHFFFAOYSA-N
XLogP7.36
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.53
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(3,4-dimethylacridin-9-yl)amino]-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 91531274
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
CID 10248698
[3-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
CID 57236716
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 91466885
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(3,5-dichlorophenyl)carbamate
CID 90706104
[3-(acridin-9-ylamino)-5-(1H-pyrrol-2-yl)phenyl]methyl N-(2-chlorophenyl)carbamate
CID 91126621
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
CID 18962334
1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
benzyl N-(3,5-difluorophenyl)carbamate;N-(3,5-difluorophenyl)nitramide
CID 162243406
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749110

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate (CID 22927137) is [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate is Cc1ccc2c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c3ccccc3nc2c1C.
What is the InChIKey of [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The InChIKey is KKKGYFHWCRCRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O2/c1-16-7-8-25-27(17(16)2)35-26-6-4-3-5-24(26)28(25)33-22-10-18(9-21(32)14-22)15-37-29(36)34-23-12-19(30)11-20(31)13-23/h3-14H,15,32H2,1-2H3,(H,33,35)(H,34,36).
What are the key properties of [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate has a molecular weight of 498.53 g/mol, XLogP of 7.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 22927137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).