N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide

C23H23N3O3 — CID 163980995

IUPACN-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
SMILESC/C=C(\CCc1ncc(-c2ccc3c(c2)OCO3)[nH]1)NC(=O)c1ccccc1C
InChIInChI=1S/C23H23N3O3/c1-3-17(25-23(27)18-7-5-4-6-15(18)2)9-11-22-24-13-19(26-22)16-8-10-20-21(12-16)29-14-28-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,24,26)(H,25,27)/b17-3+
InChIKeySYJHGRBFMNQRFA-IJUHEHPCSA-N
MW389.46 g/mol
LogP4.38
Rot. Bonds6

About N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide

N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide (PubChem CID 163980995) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
PubChem CID163980995
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
SMILESC/C=C(\CCc1ncc(-c2ccc3c(c2)OCO3)[nH]1)NC(=O)c1ccccc1C
InChIInChI=1S/C23H23N3O3/c1-3-17(25-23(27)18-7-5-4-6-15(18)2)9-11-22-24-13-19(26-22)16-8-10-20-21(12-16)29-14-28-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,24,26)(H,25,27)/b17-3+
InChIKeySYJHGRBFMNQRFA-IJUHEHPCSA-N
XLogP4.38
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880138
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
cis-(1R,2S)-N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]-2-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 95334194
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
3-(1,3-benzodioxol-5-yl)-N-[2-[(2-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083335
N-[(1R)-1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]propanamide
CID 95339295
1-(1,3-benzodioxol-5-yl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
CID 86867482
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
N-[1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]cyclopropanecarboxamide
CID 56790330
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide?
The IUPAC name of N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide (CID 163980995) is N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide?
The canonical SMILES for N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide is C/C=C(\CCc1ncc(-c2ccc3c(c2)OCO3)[nH]1)NC(=O)c1ccccc1C.
What is the InChIKey of N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide?
The InChIKey is SYJHGRBFMNQRFA-IJUHEHPCSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-3-17(25-23(27)18-7-5-4-6-15(18)2)9-11-22-24-13-19(26-22)16-8-10-20-21(12-16)29-14-28-20/h3-8,10,12-13H,9,11,14H2,1-2H3,(H,24,26)(H,25,27)/b17-3+.
What are the key properties of N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide?
N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide has a molecular weight of 389.46 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163980995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).