methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride

C21H18ClN3O2 — CID 138402094

IUPACmethyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12.Cl
InChIInChI=1S/C21H17N3O2.ClH/c1-26-21(25)24-19-13-7-6-12-18(19)23-20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20;/h2-13H,1H3,(H,22,23)(H,24,25);1H
InChIKeyZEALPNOJOFORKF-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.73
Rot. Bonds3

About methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride

methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride (PubChem CID 138402094) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride
PubChem CID138402094
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Namemethyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12.Cl
InChIInChI=1S/C21H17N3O2.ClH/c1-26-21(25)24-19-13-7-6-12-18(19)23-20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20;/h2-13H,1H3,(H,22,23)(H,24,25);1H
InChIKeyZEALPNOJOFORKF-UHFFFAOYSA-N
XLogP5.73
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(acridin-9-ylamino)phenyl]methanesulfonamide
CID 10428796
methyl N-[5-(methoxycarbonylamino)naphthalen-1-yl]carbamate
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2-[2-(acridin-9-ylamino)phenyl]ethyl N-methylcarbamate
CID 19749332
methyl N-quinolin-5-ylcarbamate
CID 110734012
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
2-(acridin-9-ylamino)benzenesulfonamide;hydrate;hydrochloride
CID 21123317
N-[2-[9-[2-(acridin-9-ylamino)phenoxy]nonoxy]phenyl]acridin-9-amine;dihydrochloride
CID 138401067
N-[2-[7-[2-(acridin-9-ylamino)phenoxy]heptoxy]phenyl]acridin-9-amine;hydrochloride
CID 90680004
methyl acridine-9-carboxylate
CID 21211
N-acridin-9-ylbenzamide
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N-[3-(acridin-9-ylamino)-5-hydroxyphenyl]acetamide
CID 18962360
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride?
The IUPAC name of methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride (CID 138402094) is methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride is COC(=O)Nc1ccccc1Nc1c2ccccc2nc2ccccc12.Cl.
What is the InChIKey of methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride?
The InChIKey is ZEALPNOJOFORKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2.ClH/c1-26-21(25)24-19-13-7-6-12-18(19)23-20-14-8-2-4-10-16(14)22-17-11-5-3-9-15(17)20;/h2-13H,1H3,(H,22,23)(H,24,25);1H.
What are the key properties of methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride?
methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride has a molecular weight of 379.85 g/mol, XLogP of 5.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(acridin-9-ylamino)phenyl]carbamate;hydrochloride is sourced from PubChem (CID 138402094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).