N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide

C19H18N4O3 — CID 110436193

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide
SMILESCC(Nc1ncnc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3/c1-12(23-18-14-4-2-3-5-15(14)21-10-22-18)19(24)20-9-13-6-7-16-17(8-13)26-11-25-16/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyLLTMIOHBDVOTDZ-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide (PubChem CID 110436193) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide
PubChem CID110436193
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide
SMILESCC(Nc1ncnc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18N4O3/c1-12(23-18-14-4-2-3-5-15(14)21-10-22-18)19(24)20-9-13-6-7-16-17(8-13)26-11-25-16/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyLLTMIOHBDVOTDZ-UHFFFAOYSA-N
XLogP2.48
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[methyl(quinazolin-4-yl)amino]acetamide
CID 110436403
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methylquinazolin-4-yl)sulfanylpropanamide
CID 7144873
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide (CID 110436193) is N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide is CC(Nc1ncnc2ccccc12)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide?
The InChIKey is LLTMIOHBDVOTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12(23-18-14-4-2-3-5-15(14)21-10-22-18)19(24)20-9-13-6-7-16-17(8-13)26-11-25-16/h2-8,10,12H,9,11H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide has a molecular weight of 350.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-ylamino)propanamide is sourced from PubChem (CID 110436193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).