3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

C20H23N3O3 — CID 90647402

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)nc2c1CCCC2
InChIInChI=1S/C20H23N3O3/c1-13-15-4-2-3-5-16(15)23-19(22-13)11-21-20(24)9-7-14-6-8-17-18(10-14)26-12-25-17/h6,8,10H,2-5,7,9,11-12H2,1H3,(H,21,24)
InChIKeyJMJLYUHDKHGFOK-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.64
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide (PubChem CID 90647402) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
PubChem CID90647402
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
SMILESCc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)nc2c1CCCC2
InChIInChI=1S/C20H23N3O3/c1-13-15-4-2-3-5-16(15)23-19(22-13)11-21-20(24)9-7-14-6-8-17-18(10-14)26-12-25-17/h6,8,10H,2-5,7,9,11-12H2,1H3,(H,21,24)
InChIKeyJMJLYUHDKHGFOK-UHFFFAOYSA-N
XLogP2.64
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-hydroxyphenyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide
CID 77085781
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CID 136665369
3-(1,3-benzodioxol-5-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide
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CID 110608974
3-(1,3-benzodioxol-5-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 53277941
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
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3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 72927177
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 131952515
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
3-(1,3-benzodioxol-5-yl)-N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide (CID 90647402) is 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide is Cc1nc(CNC(=O)CCc2ccc3c(c2)OCO3)nc2c1CCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
The InChIKey is JMJLYUHDKHGFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-15-4-2-3-5-16(15)23-19(22-13)11-21-20(24)9-7-14-6-8-17-18(10-14)26-12-25-17/h6,8,10H,2-5,7,9,11-12H2,1H3,(H,21,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide has a molecular weight of 353.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]propanamide is sourced from PubChem (CID 90647402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).