3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide

C18H21N3O3 — CID 131952515

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
SMILESCc1cnccc1NCCNC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-13-11-19-7-6-15(13)20-8-9-21-18(22)5-3-14-2-4-16-17(10-14)24-12-23-16/h2,4,6-7,10-11H,3,5,8-9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyVNEPPZBDXBLXSL-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.28
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide (PubChem CID 131952515) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
PubChem CID131952515
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
SMILESCc1cnccc1NCCNC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-13-11-19-7-6-15(13)20-8-9-21-18(22)5-3-14-2-4-16-17(10-14)24-12-23-16/h2,4,6-7,10-11H,3,5,8-9,12H2,1H3,(H,19,20)(H,21,22)
InChIKeyVNEPPZBDXBLXSL-UHFFFAOYSA-N
XLogP2.28
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 18117902
3-(1,3-benzodioxol-5-yl)-N-butylpropanamide
CID 53278203
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
N-(2-amino-2-methylpropyl)-3-(1,3-benzodioxol-5-yl)propanamide
CID 110833221
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110606610
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-(1,3-benzodioxol-5-yl)-N-(4-hydroxypentyl)propanamide
CID 107300178
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 18132174
3-(1,3-benzodioxol-5-yl)-N-[2-(triazol-1-yl)ethyl]propanamide
CID 122561293
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 22487861

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide (CID 131952515) is 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide is Cc1cnccc1NCCNC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
The InChIKey is VNEPPZBDXBLXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-11-19-7-6-15(13)20-8-9-21-18(22)5-3-14-2-4-16-17(10-14)24-12-23-16/h2,4,6-7,10-11H,3,5,8-9,12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide has a molecular weight of 327.38 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide is sourced from PubChem (CID 131952515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).