(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

C23H25N3O2 — CID 55876430

IUPAC(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCCC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O2/c1-3-15(2)22(23-24-18-6-4-5-7-19(18)25-23)26-21(27)11-9-16-8-10-20-17(14-16)12-13-28-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)(H,26,27)/b11-9+
InChIKeyPZFLCRROXQIOGO-PKNBQFBNSA-N
MW375.47 g/mol
LogP4.41
Rot. Bonds6

About (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide

(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (PubChem CID 55876430) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
PubChem CID55876430
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
SMILESCCC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H25N3O2/c1-3-15(2)22(23-24-18-6-4-5-7-19(18)25-23)26-21(27)11-9-16-8-10-20-17(14-16)12-13-28-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)(H,26,27)/b11-9+
InChIKeyPZFLCRROXQIOGO-PKNBQFBNSA-N
XLogP4.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55812637
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 24586730
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
N-[(1S,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,5-difluorobenzamide
CID 51960123
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
N-[2-[[1-(1H-benzimidazol-2-yl)-2-methylbutyl]amino]-2-oxoethyl]-2-methylbutanamide
CID 51091867

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide (CID 55876430) is (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is CCC(C)C(NC(=O)/C=C/c1ccc2c(c1)CCO2)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
The InChIKey is PZFLCRROXQIOGO-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-3-15(2)22(23-24-18-6-4-5-7-19(18)25-23)26-21(27)11-9-16-8-10-20-17(14-16)12-13-28-20/h4-11,14-15,22H,3,12-13H2,1-2H3,(H,24,25)(H,26,27)/b11-9+.
What are the key properties of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide?
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide has a molecular weight of 375.47 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide is sourced from PubChem (CID 55876430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).