N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide

C28H25N3O3 — CID 30019517

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(c1ccc(Cn2cccn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H25N3O3/c32-28(24-11-9-23(10-12-24)21-30-16-5-15-29-30)31(17-4-8-22-6-2-1-3-7-22)25-13-14-26-27(20-25)34-19-18-33-26/h1-16,20H,17-19,21H2/b8-4+
InChIKeyBVTYZICFCSQDDX-XBXARRHUSA-N
MW451.53 g/mol
LogP5.06
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 30019517) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID30019517
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(c1ccc(Cn2cccn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H25N3O3/c32-28(24-11-9-23(10-12-24)21-30-16-5-15-29-30)31(17-4-8-22-6-2-1-3-7-22)25-13-14-26-27(20-25)34-19-18-33-26/h1-16,20H,17-19,21H2/b8-4+
InChIKeyBVTYZICFCSQDDX-XBXARRHUSA-N
XLogP5.06
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-pyrazolecarboxamide
CID 5301257
Tert-butyl 4-{4-[(2,3-dihydro-1,4-benzodioxin-6-YL)carbamoyl]-1-phenyl-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024196
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 4464934
Tert-butyl 4-{4-[(2,3-dihydro-1,4-benzodioxin-6-YL)carbamoyl]-1-(4-methoxyphenyl)-1H-pyrazol-5-YL}piperidine-1-carboxylate
CID 16024126
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 1287804
tert-butyl 4-{4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]-1-(4-fluorophenyl)-1H-pyrazol-5-yl}piperidine-1-carboxylate
CID 16023979
Tert-butyl 4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 16024140
N-[(1S)-1-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)azetidin-3-yl]phenyl]ethyl]-1-methylpyrazole-4-carboxamide
CID 89669085
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 41590651
(6S)-N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739088
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568448
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2812061

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 30019517) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide is O=C(c1ccc(Cn2cccn2)cc1)N(C/C=C/c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is BVTYZICFCSQDDX-XBXARRHUSA-N. The full InChI is InChI=1S/C28H25N3O3/c32-28(24-11-9-23(10-12-24)21-30-16-5-15-29-30)31(17-4-8-22-6-2-1-3-7-22)25-13-14-26-27(20-25)34-19-18-33-26/h1-16,20H,17-19,21H2/b8-4+.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 451.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 30019517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).