N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C25H28N4O2 — CID 55812637

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCC(C)C(NC(=O)C=Cc1ccc(N2CCCC2=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H28N4O2/c1-3-17(2)24(25-26-20-7-4-5-8-21(20)27-25)28-22(30)15-12-18-10-13-19(14-11-18)29-16-6-9-23(29)31/h4-5,7-8,10-15,17,24H,3,6,9,16H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyZWFRPSGUKKIUDI-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.61
Rot. Bonds7

About N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55812637) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID55812637
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCCC(C)C(NC(=O)C=Cc1ccc(N2CCCC2=O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C25H28N4O2/c1-3-17(2)24(25-26-20-7-4-5-8-21(20)27-25)28-22(30)15-12-18-10-13-19(14-11-18)29-16-6-9-23(29)31/h4-5,7-8,10-15,17,24H,3,6,9,16H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyZWFRPSGUKKIUDI-UHFFFAOYSA-N
XLogP4.61
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.61
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

(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 55876430
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 86988041
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 55877710
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55381351
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,3,3-trifluoropropanamide
CID 95155727
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
N-[(1S,2R)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-2-morpholin-4-ylacetamide
CID 97341345
4-methylpentan-2-yl (E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 60584561
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
N-[(1R,2S)-1-(1H-benzimidazol-2-yl)-2-methylbutyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 94494989
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 55812637) is N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is CCC(C)C(NC(=O)C=Cc1ccc(N2CCCC2=O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is ZWFRPSGUKKIUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-3-17(2)24(25-26-20-7-4-5-8-21(20)27-25)28-22(30)15-12-18-10-13-19(14-11-18)29-16-6-9-23(29)31/h4-5,7-8,10-15,17,24H,3,6,9,16H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 416.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55812637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).