N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide

C16H24N2O3 — CID 61249529

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-9-5-8-16(19)18-10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyUGQDRHSUBNTEBX-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.72
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide (PubChem CID 61249529) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
PubChem CID61249529
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C16H24N2O3/c1-12(2)17-9-5-8-16(19)18-10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,18,19)
InChIKeyUGQDRHSUBNTEBX-UHFFFAOYSA-N
XLogP1.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60683085
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
CID 119266203
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(propylamino)acetamide
CID 60687691
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide (CID 61249529) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is UGQDRHSUBNTEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12(2)17-9-5-8-16(19)18-10-13-11-20-14-6-3-4-7-15(14)21-13/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,18,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 292.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 61249529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).