3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C23H28Cl2N4O3 — CID 4531863

IUPAC3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CC(C)CNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3/c1-4-28(5-2)14-15(3)13-26-21(30)23(32)17-8-6-7-9-20(17)27-22(31)29(23)16-10-11-18(24)19(25)12-16/h6-12,15,32H,4-5,13-14H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyZYVHLGNTPFRQQH-UHFFFAOYSA-N
MW479.41 g/mol
LogP4.28
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4531863) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4531863
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Name3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCN(CC)CC(C)CNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3/c1-4-28(5-2)14-15(3)13-26-21(30)23(32)17-8-6-7-9-20(17)27-22(31)29(23)16-10-11-18(24)19(25)12-16/h6-12,15,32H,4-5,13-14H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyZYVHLGNTPFRQQH-UHFFFAOYSA-N
XLogP4.28
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4531863) is 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCN(CC)CC(C)CNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is ZYVHLGNTPFRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-4-28(5-2)14-15(3)13-26-21(30)23(32)17-8-6-7-9-20(17)27-22(31)29(23)16-10-11-18(24)19(25)12-16/h6-12,15,32H,4-5,13-14H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[3-(diethylamino)-2-methylpropyl]-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4531863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).