2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate

C23H20Cl2N4O2 — CID 90745113

IUPAC2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate
SMILESCN(C)CCOC(=O)Nc1ncc2cc(-c3ccc(Cl)c(Cl)c3)c3ccccc3c2n1
InChIInChI=1S/C23H20Cl2N4O2/c1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28,30)
InChIKeyFKAVHBGRGCYCIE-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.87
Rot. Bonds5

About 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate

2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate (PubChem CID 90745113) has the molecular formula C23H20Cl2N4O2 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate
PubChem CID90745113
Molecular FormulaC23H20Cl2N4O2
Molecular Weight455.35 g/mol
Exact Mass454.10
IUPAC Name2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate
SMILESCN(C)CCOC(=O)Nc1ncc2cc(-c3ccc(Cl)c(Cl)c3)c3ccccc3c2n1
InChIInChI=1S/C23H20Cl2N4O2/c1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28,30)
InChIKeyFKAVHBGRGCYCIE-UHFFFAOYSA-N
XLogP5.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate (CID 90745113) is 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate is CN(C)CCOC(=O)Nc1ncc2cc(-c3ccc(Cl)c(Cl)c3)c3ccccc3c2n1.
What is the InChIKey of 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate?
The InChIKey is FKAVHBGRGCYCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2/c1-29(2)9-10-31-23(30)28-22-26-13-15-11-18(14-7-8-19(24)20(25)12-14)16-5-3-4-6-17(16)21(15)27-22/h3-8,11-13H,9-10H2,1-2H3,(H,26,27,28,30).
What are the key properties of 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate?
2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate has a molecular weight of 455.35 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[6-(3,4-dichlorophenyl)benzo[h]quinazolin-2-yl]carbamate is sourced from PubChem (CID 90745113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).