N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide

C16H19ClN4O2 — CID 166407679

IUPACN-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NCc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C16H19ClN4O2/c1-4-15(23)21(5-2)10-14(22)18-9-13-19-12-8-6-7-11(17)16(12)20(13)3/h4,6-8H,1,5,9-10H2,2-3H3,(H,18,22)
InChIKeyDGJWMGWNBSEVON-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.88
Rot. Bonds6

About N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide

N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 166407679) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID166407679
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC NameN-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)NCc1nc2cccc(Cl)c2n1C
InChIInChI=1S/C16H19ClN4O2/c1-4-15(23)21(5-2)10-14(22)18-9-13-19-12-8-6-7-11(17)16(12)20(13)3/h4,6-8H,1,5,9-10H2,2-3H3,(H,18,22)
InChIKeyDGJWMGWNBSEVON-UHFFFAOYSA-N
XLogP1.88
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139008536
1-[(7-chloro-1-methylbenzimidazol-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122010524
4-(7-chloro-1-methylbenzimidazol-2-yl)-3-methylbutanoic acid
CID 62933636
N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide
CID 166221330
N-[2-[[2-(2,2-difluoroethoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 167886364
(E)-3-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylprop-2-enamide
CID 134061546
2-(1,3-dihydroisoindol-2-yl)-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]acetamide
CID 71911492
N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-4-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 166222077
3-N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-1-N-(2-methylpropyl)piperidine-1,3-dicarboxamide
CID 139007358
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 71848970
N-[(1,7-dimethylbenzimidazol-2-yl)methyl]ethanamine
CID 81455738
7-chloro-N,N-diethyl-1-methylindole-2-carboxamide
CID 110855125

Frequently Asked Questions

What is the IUPAC name of N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide (CID 166407679) is N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide is C=CC(=O)N(CC)CC(=O)NCc1nc2cccc(Cl)c2n1C.
What is the InChIKey of N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is DGJWMGWNBSEVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-4-15(23)21(5-2)10-14(22)18-9-13-19-12-8-6-7-11(17)16(12)20(13)3/h4,6-8H,1,5,9-10H2,2-3H3,(H,18,22).
What are the key properties of N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide?
N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 334.81 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 166407679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).