N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide

C16H24N2O2 — CID 61022339

IUPACN-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H24N2O2/c1-3-12(2)18-16(19)6-8-17-11-13-4-5-15-14(10-13)7-9-20-15/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyZAKCBQDWCCDLGR-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.02
Rot. Bonds7

About N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide

N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide (PubChem CID 61022339) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
PubChem CID61022339
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide
SMILESCCC(C)NC(=O)CCNCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H24N2O2/c1-3-12(2)18-16(19)6-8-17-11-13-4-5-15-14(10-13)7-9-20-15/h4-5,10,12,17H,3,6-9,11H2,1-2H3,(H,18,19)
InChIKeyZAKCBQDWCCDLGR-UHFFFAOYSA-N
XLogP2.02
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
N-[(2S)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-phenylsulfanylpropanamide
CID 100692443
4-[[[3-(butan-2-ylamino)-3-oxopropyl]amino]methyl]-2-fluorobenzoic acid
CID 106699780
methyl 3-(3,4-dihydro-2H-chromen-6-ylmethylamino)propanoate
CID 115232397
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-4-methylsulfanylbutan-2-yl)propanamide
CID 163090812
N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-3-(4-methylsulfonylphenyl)propanamide
CID 100693287
3-[(3-bromo-4-chlorophenyl)methylamino]-N-butan-2-ylpropanamide
CID 83236196
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)hexan-1-amine
CID 43804174

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide?
The IUPAC name of N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide (CID 61022339) is N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide is CCC(C)NC(=O)CCNCc1ccc2c(c1)CCO2.
What is the InChIKey of N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide?
The InChIKey is ZAKCBQDWCCDLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-12(2)18-16(19)6-8-17-11-13-4-5-15-14(10-13)7-9-20-15/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-benzofuran-5-ylmethylamino)propanamide?
N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide has a molecular weight of 276.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanamide is sourced from PubChem (CID 61022339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).