N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

C21H18N2O5 — CID 40939082

IUPACN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C21H18N2O5/c24-20(22-15-8-9-17-19(12-15)28-13-27-17)16(11-14-5-2-1-3-6-14)23-21(25)18-7-4-10-26-18/h1-10,12,16H,11,13H2,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyDWZHGJWYIYTCOS-MRXNPFEDSA-N
MW378.38 g/mol
LogP2.99
Rot. Bonds6

About N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide

N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (PubChem CID 40939082) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
PubChem CID40939082
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC NameN-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C21H18N2O5/c24-20(22-15-8-9-17-19(12-15)28-13-27-17)16(11-14-5-2-1-3-6-14)23-21(25)18-7-4-10-26-18/h1-10,12,16H,11,13H2,(H,22,24)(H,23,25)/t16-/m1/s1
InChIKeyDWZHGJWYIYTCOS-MRXNPFEDSA-N
XLogP2.99
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 41037360
N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 2207439
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxo-3-phenylpropan-2-yl]thiophene-2-carboxamide
CID 55334887
N-[1-(3-chloro-4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46508069
N-[1-[4-fluoro-3-[(2-phenylacetyl)amino]anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 112837580
N-(1,3-benzodioxol-5-yl)-3-phenyl-2-sulfanylpropanamide
CID 107021832
N-[(2S)-1-(4-methylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 9153890
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822
S-[4-[[2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579841
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
N-[1-[3-chloro-4-(2-methylpropoxy)anilino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 46600099
N-[(2R)-1-[2-(2-methylpropanoylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 31011970

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide (CID 40939082) is N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1ccco1.
What is the InChIKey of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
The InChIKey is DWZHGJWYIYTCOS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-20(22-15-8-9-17-19(12-15)28-13-27-17)16(11-14-5-2-1-3-6-14)23-21(25)18-7-4-10-26-18/h1-10,12,16H,11,13H2,(H,22,24)(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide?
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 40939082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).