3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide

C16H22N2O4 — CID 109015955

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCNc1ccc2c(c1)OCCO2)NCC1CCCO1
InChIInChI=1S/C16H22N2O4/c19-16(18-11-13-2-1-7-20-13)5-6-17-12-3-4-14-15(10-12)22-9-8-21-14/h3-4,10,13,17H,1-2,5-9,11H2,(H,18,19)
InChIKeyNVUOLBJKKGCKOZ-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.55
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 109015955) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
PubChem CID109015955
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCNc1ccc2c(c1)OCCO2)NCC1CCCO1
InChIInChI=1S/C16H22N2O4/c19-16(18-11-13-2-1-7-20-13)5-6-17-12-3-4-14-15(10-12)22-9-8-21-14/h3-4,10,13,17H,1-2,5-9,11H2,(H,18,19)
InChIKeyNVUOLBJKKGCKOZ-UHFFFAOYSA-N
XLogP1.55
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
3-(4-cyanoanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015978
3-(4-methoxyanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015917
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 94177635
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94027492
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252474
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 113198625
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]acetamide
CID 8000806
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
3-(2,5-dichloroanilino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015968

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide (CID 109015955) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide is O=C(CCNc1ccc2c(c1)OCCO2)NCC1CCCO1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is NVUOLBJKKGCKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c19-16(18-11-13-2-1-7-20-13)5-6-17-12-3-4-14-15(10-12)22-9-8-21-14/h3-4,10,13,17H,1-2,5-9,11H2,(H,18,19).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 306.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 109015955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).