N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide

C20H21N3O3 — CID 35824588

IUPACN'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C20H21N3O3/c1-23(2)17-5-3-4-16(13-17)20(25)22-21-19(24)9-7-14-6-8-18-15(12-14)10-11-26-18/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)/b9-7+
InChIKeyKTYPHSOFAHMUCZ-VQHVLOKHSA-N
MW351.41 g/mol
LogP2.16
Rot. Bonds4

About N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide

N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide (PubChem CID 35824588) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
PubChem CID35824588
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
SMILESCN(C)c1cccc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C20H21N3O3/c1-23(2)17-5-3-4-16(13-17)20(25)22-21-19(24)9-7-14-6-8-18-15(12-14)10-11-26-18/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)/b9-7+
InChIKeyKTYPHSOFAHMUCZ-VQHVLOKHSA-N
XLogP2.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide
CID 26184751
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)benzamide
CID 34441263
3-(dimethylamino)-N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 30485890
N'-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]benzohydrazide
CID 9414776
N-[2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]ethyl]benzamide
CID 38206239
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058343

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The IUPAC name of N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide (CID 35824588) is N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide.
What is the SMILES notation for N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The canonical SMILES for N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide is CN(C)c1cccc(C(=O)NNC(=O)/C=C/c2ccc3c(c2)CCO3)c1.
What is the InChIKey of N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
The InChIKey is KTYPHSOFAHMUCZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-23(2)17-5-3-4-16(13-17)20(25)22-21-19(24)9-7-14-6-8-18-15(12-14)10-11-26-18/h3-9,12-13H,10-11H2,1-2H3,(H,21,24)(H,22,25)/b9-7+.
What are the key properties of N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide?
N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide has a molecular weight of 351.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]-3-(dimethylamino)benzohydrazide is sourced from PubChem (CID 35824588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).