N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide

C16H24N2O3 — CID 60956610

IUPACN-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O3/c1-3-12(2)18-16(19)6-7-17-11-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyPZRQVXBWRCMCLD-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.85
Rot. Bonds7

About N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide

N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide (PubChem CID 60956610) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
PubChem CID60956610
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24N2O3/c1-3-12(2)18-16(19)6-7-17-11-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyPZRQVXBWRCMCLD-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
CID 61022339
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
(2R)-N-[(2R)-butan-2-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoylamino)propanamide
CID 95164698
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
CID 115236441
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide?
The IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide (CID 60956610) is N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide is CCC(C)NC(=O)CCNCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide?
The InChIKey is PZRQVXBWRCMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-12(2)18-16(19)6-7-17-11-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19).
What are the key properties of N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide?
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide has a molecular weight of 292.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide is sourced from PubChem (CID 60956610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).