3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide

C16H19Cl2N3O — CID 171443100

IUPAC3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCC(C)N(C(=O)C=Cc1nc2cc(Cl)c(Cl)cc2[nH]1)C(C)C
InChIInChI=1S/C16H19Cl2N3O/c1-9(2)21(10(3)4)16(22)6-5-15-19-13-7-11(17)12(18)8-14(13)20-15/h5-10H,1-4H3,(H,19,20)
InChIKeyJIJWNQYHXDVQHI-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.53
Rot. Bonds4

About 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide

3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide (PubChem CID 171443100) has the molecular formula C16H19Cl2N3O and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide
PubChem CID171443100
Molecular FormulaC16H19Cl2N3O
Molecular Weight340.25 g/mol
Exact Mass339.09
IUPAC Name3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide
SMILESCC(C)N(C(=O)C=Cc1nc2cc(Cl)c(Cl)cc2[nH]1)C(C)C
InChIInChI=1S/C16H19Cl2N3O/c1-9(2)21(10(3)4)16(22)6-5-15-19-13-7-11(17)12(18)8-14(13)20-15/h5-10H,1-4H3,(H,19,20)
InChIKeyJIJWNQYHXDVQHI-UHFFFAOYSA-N
XLogP4.53
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,6-dichloro-1H-benzimidazol-2-yl)sulfonyl]-N,N-di(propan-2-yl)acetamide
CID 171443089
2-(5,6-dichloro-1H-benzimidazol-2-yl)propanethioic S-acid
CID 154178831
ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
CID 82001665
4-(5,6-dichloro-1H-benzimidazol-2-yl)butanoic acid
CID 82001975
3-(5,6-dichloro-1H-benzimidazol-2-yl)propanoic acid
CID 13042082
5-(5,6-dichloro-1H-benzimidazol-2-yl)pentanoic acid
CID 82001351
5,6-dichloro-1H-benzimidazole-2-sulfonic acid
CID 10038589
4-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-diethylpiperidine-1-carboxamide
CID 110603188
5,6-dichloro-N,N-dimethyl-1H-benzimidazol-2-amine
CID 91621375
(5,6-dichloro-1H-benzimidazol-2-yl)methanethiol
CID 102056508
N-[4-(5,6-dichloro-1H-benzimidazol-2-yl)phenyl]acetamide
CID 46861752
5,6-dichloro-2-(2-chloroethyl)-1H-benzimidazole
CID 82004888

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide?
The IUPAC name of 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide (CID 171443100) is 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide?
The canonical SMILES for 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide is CC(C)N(C(=O)C=Cc1nc2cc(Cl)c(Cl)cc2[nH]1)C(C)C.
What is the InChIKey of 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide?
The InChIKey is JIJWNQYHXDVQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2N3O/c1-9(2)21(10(3)4)16(22)6-5-15-19-13-7-11(17)12(18)8-14(13)20-15/h5-10H,1-4H3,(H,19,20).
What are the key properties of 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide?
3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide has a molecular weight of 340.25 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dichloro-1H-benzimidazol-2-yl)-N,N-di(propan-2-yl)prop-2-enamide is sourced from PubChem (CID 171443100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).