N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide

C14H16ClN3O2 — CID 176878512

IUPACN-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C14H16ClN3O2/c1-5-12(19)16-9-7-11-10(6-8(9)15)17-13(20)18(11)14(2,3)4/h5-7H,1H2,2-4H3,(H,16,19)(H,17,20)
InChIKeyUESGWEGQMCZEEZ-UHFFFAOYSA-N
MW293.75 g/mol
LogP2.86
Rot. Bonds2

About N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide

N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide (PubChem CID 176878512) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide
PubChem CID176878512
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C(C)(C)C
InChIInChI=1S/C14H16ClN3O2/c1-5-12(19)16-9-7-11-10(6-8(9)15)17-13(20)18(11)14(2,3)4/h5-7H,1H2,2-4H3,(H,16,19)(H,17,20)
InChIKeyUESGWEGQMCZEEZ-UHFFFAOYSA-N
XLogP2.86
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.86
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-(6-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 43616646
N-[5-(aminomethyl)-2-chlorophenyl]prop-2-enamide
CID 82508219
CID 177364720
CID 177364720
6-bromo-3-tert-butyl-1H-benzimidazol-2-one
CID 117207567
N-[6-chloro-2-oxo-3-[4-[[4-(5-oxo-3-phenyl-2,3,4,4a,6,7,8,8a-octahydro-1H-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]-1H-benzimidazol-5-yl]prop-2-enamide
CID 154826476
N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 43616303
N-(2-chloro-4-phenylphenyl)prop-2-enamide
CID 166408251
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-(5-tert-butyl-2-methylphenyl)prop-2-enamide
CID 139406926
3-tert-butyl-2,6-dioxopyrimidine-4-carboxylic acid
CID 83852271
N-[2-chloro-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029333
N-(4-chloro-2-hydroxyphenyl)prop-2-enamide
CID 137321991

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide?
The IUPAC name of N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide (CID 176878512) is N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide is C=CC(=O)Nc1cc2c(cc1Cl)[nH]c(=O)n2C(C)(C)C.
What is the InChIKey of N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide?
The InChIKey is UESGWEGQMCZEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-5-12(19)16-9-7-11-10(6-8(9)15)17-13(20)18(11)14(2,3)4/h5-7H,1H2,2-4H3,(H,16,19)(H,17,20).
What are the key properties of N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide?
N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide has a molecular weight of 293.75 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-6-chloro-2-oxo-1H-benzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 176878512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).