(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate

C20H17NO2 — CID 123474479

IUPAC(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate
SMILESCC(=O)ONC1=CCCc2ccc3cc4ccccc4cc3c21
InChIInChI=1S/C20H17NO2/c1-13(22)23-21-19-8-4-7-14-9-10-17-11-15-5-2-3-6-16(15)12-18(17)20(14)19/h2-3,5-6,8-12,21H,4,7H2,1H3
InChIKeyLQPHMFVPQIREMH-UHFFFAOYSA-N
MW303.36 g/mol
LogP4.35
Rot. Bonds2

About (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate

(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate (PubChem CID 123474479) has the molecular formula C20H17NO2 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate.

Molecular Properties

Compound Name(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate
PubChem CID123474479
Molecular FormulaC20H17NO2
Molecular Weight303.36 g/mol
Exact Mass303.13
IUPAC Name(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate
SMILESCC(=O)ONC1=CCCc2ccc3cc4ccccc4cc3c21
InChIInChI=1S/C20H17NO2/c1-13(22)23-21-19-8-4-7-14-9-10-17-11-15-5-2-3-6-16(15)12-18(17)20(14)19/h2-3,5-6,8-12,21H,4,7H2,1H3
InChIKeyLQPHMFVPQIREMH-UHFFFAOYSA-N
XLogP4.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Hydroxy-4-methyl-6-(4-naphthalen-1-ylphenyl)pyridin-2-one
CID 134140352
N-acetoxy-1-aminopyrene
CID 85764893
[1-(3,4-Dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate
CID 19844177
[Acetyloxy(anthracen-1-yl)amino] acetate
CID 23330831
N-methoxy-1-naphthalen-2-ylethenamine
CID 57047007
1-[1-(1-Amino-2-phenylethenyl)naphthalen-2-yl]-2-phenylethenamine
CID 66890063
3-(Naphthalen-1-yl)-1,2-oxazol-5-ol
CID 75359328
3-(Naphthalen-2-yl)-1,2-oxazol-5-ol
CID 75359329
1-Anthracen-9-yl-2-(4-ethylphenyl)but-1-en-1-amine
CID 87130946
1-Anthracen-1-yl-2-phenylethenamine
CID 87879814
1-Phenanthren-1-yl-2-phenylethenamine
CID 87989859
(Z)-2-(2-ethenylnaphthalen-1-yl)-1-phenylethenamine
CID 89190055

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate?
The IUPAC name of (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate (CID 123474479) is (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate.
What is the SMILES notation for (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate?
The canonical SMILES for (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate is CC(=O)ONC1=CCCc2ccc3cc4ccccc4cc3c21.
What is the InChIKey of (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate?
The InChIKey is LQPHMFVPQIREMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2/c1-13(22)23-21-19-8-4-7-14-9-10-17-11-15-5-2-3-6-16(15)12-18(17)20(14)19/h2-3,5-6,8-12,21H,4,7H2,1H3.
What are the key properties of (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate?
(3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate has a molecular weight of 303.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydrobenzo[a]anthracen-1-ylamino) acetate is sourced from PubChem (CID 123474479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).