N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide

C18H20N2O5 — CID 42934368

IUPACN-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5/c1-12(13-6-7-14-16(10-13)25-11-24-14)20-17(21)5-2-8-19-18(22)15-4-3-9-23-15/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyPVUQZLKWSUQAAS-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.40
Rot. Bonds7

About N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide

N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide (PubChem CID 42934368) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
PubChem CID42934368
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide
SMILESCC(NC(=O)CCCNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H20N2O5/c1-12(13-6-7-14-16(10-13)25-11-24-14)20-17(21)5-2-8-19-18(22)15-4-3-9-23-15/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,19,22)(H,20,21)
InChIKeyPVUQZLKWSUQAAS-UHFFFAOYSA-N
XLogP2.40
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.40
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-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
5-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 39853266
N-[3-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 25479336
6-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]hexanamide
CID 43704415
N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 79030673
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
N-[4-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-4-oxobutyl]furan-2-carboxamide
CID 46532972
N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]furan-2-carboxamide
CID 51181201
N-[4-[1-(4-bromophenyl)propylamino]-4-oxobutyl]furan-2-carboxamide
CID 43022777
N-[4-oxo-4-[1-(1H-1,2,4-triazol-5-yl)ethylamino]butyl]furan-2-carboxamide
CID 103722946

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide (CID 42934368) is N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide is CC(NC(=O)CCCNC(=O)c1ccco1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is PVUQZLKWSUQAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(13-6-7-14-16(10-13)25-11-24-14)20-17(21)5-2-8-19-18(22)15-4-3-9-23-15/h3-4,6-7,9-10,12H,2,5,8,11H2,1H3,(H,19,22)(H,20,21).
What are the key properties of N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide?
N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 42934368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).