N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide

C18H22ClN3O3 — CID 75189492

IUPACN-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCN1C(=O)NC2CCCCC2C1=O)NCc1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c19-14-7-3-1-5-12(14)11-20-16(23)9-10-22-17(24)13-6-2-4-8-15(13)21-18(22)25/h1,3,5,7,13,15H,2,4,6,8-11H2,(H,20,23)(H,21,25)
InChIKeyHFJXGISYQSDXEL-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.46
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide

N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide (PubChem CID 75189492) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
PubChem CID75189492
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC NameN-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
SMILESO=C(CCN1C(=O)NC2CCCCC2C1=O)NCc1ccccc1Cl
InChIInChI=1S/C18H22ClN3O3/c19-14-7-3-1-5-12(14)11-20-16(23)9-10-22-17(24)13-6-2-4-8-15(13)21-18(22)25/h1,3,5,7,13,15H,2,4,6,8-11H2,(H,20,23)(H,21,25)
InChIKeyHFJXGISYQSDXEL-UHFFFAOYSA-N
XLogP2.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl)propanamide
CID 73453056
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7680165
N-[(2-chlorophenyl)methyl]-3-(cycloheptylamino)propanamide
CID 109021356
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
methyl 3-[6-[2-(2-chlorophenyl)ethylamino]-6-oxohexyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 78341853
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]propanamide
CID 8916242
3-[acetyl(cyclopentyl)amino]-N-[(2-chlorophenyl)methyl]propanamide
CID 113116338
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide (CID 75189492) is N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide is O=C(CCN1C(=O)NC2CCCCC2C1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide?
The InChIKey is HFJXGISYQSDXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c19-14-7-3-1-5-12(14)11-20-16(23)9-10-22-17(24)13-6-2-4-8-15(13)21-18(22)25/h1,3,5,7,13,15H,2,4,6,8-11H2,(H,20,23)(H,21,25).
What are the key properties of N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide?
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide has a molecular weight of 363.85 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide is sourced from PubChem (CID 75189492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).