[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate

C22H20N4O2 — CID 10248698

IUPAC[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyPEKUPFRACRBFRB-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.57
Rot. Bonds4

About [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate

[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate (PubChem CID 10248698) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
PubChem CID10248698
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyPEKUPFRACRBFRB-UHFFFAOYSA-N
XLogP4.57
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.57
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-(acridin-9-ylamino)-5-aminophenyl]methyl 5-oxohexanoate
CID 57236716
[4-[[2-(methoxymethyl)acridin-9-yl]amino]phenyl]methyl N-methylcarbamate
CID 54470782
[3-[(3-methoxyacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749110
methyl 2-[[3-(acridin-9-ylamino)-5-aminophenyl]methoxy]ethanesulfonate
CID 18962334
[3-amino-5-[(3,4-dimethylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
CID 22927137
2-[2-(acridin-9-ylamino)phenyl]ethyl N-methylcarbamate
CID 19749332
[3-[(2,3,7-trimethylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749120
[3-[(2-methoxy-6-methylacridin-9-yl)amino]phenyl]methyl N-methylcarbamate
CID 19749250
[3,5-bis(acridin-9-ylamino)phenyl]methanol
CID 10368395
4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxobutanoic acid
CID 10414142
N-[3-(acridin-9-ylamino)-5-(2-methylsulfonylethoxymethyl)phenyl]acetamide
CID 18962410
[3-(acridin-9-ylamino)-5-(propanoylamino)phenyl]methyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 87747510

Frequently Asked Questions

What is the IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate (CID 10248698) is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate is CNC(=O)OCc1cc(N)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate?
The InChIKey is PEKUPFRACRBFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-24-22(27)28-13-14-10-15(23)12-16(11-14)25-21-17-6-2-4-8-19(17)26-20-9-5-3-7-18(20)21/h2-12H,13,23H2,1H3,(H,24,27)(H,25,26).
What are the key properties of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate?
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate has a molecular weight of 372.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-methylcarbamate is sourced from PubChem (CID 10248698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).