N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide

C21H23N3O3 — CID 18525475

IUPACN-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)nc3cc4c(cc32)OCCCO4)cc1C
InChIInChI=1S/C21H23N3O3/c1-13-5-6-16(9-14(13)2)23-21(25)12-24-15(3)22-17-10-19-20(11-18(17)24)27-8-4-7-26-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25)
InChIKeyPICRCLAUBLKFLC-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.76
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide

N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide (PubChem CID 18525475) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
PubChem CID18525475
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2c(C)nc3cc4c(cc32)OCCCO4)cc1C
InChIInChI=1S/C21H23N3O3/c1-13-5-6-16(9-14(13)2)23-21(25)12-24-15(3)22-17-10-19-20(11-18(17)24)27-8-4-7-26-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25)
InChIKeyPICRCLAUBLKFLC-UHFFFAOYSA-N
XLogP3.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028556
N-(3-cyanophenyl)-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetamide
CID 39158170
N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
CID 18525483
N-[1-[1-[2-(3,4-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030150
N-(3,4-dimethylphenyl)-2-(2,4,5-trimethyl-6-oxopyrimidin-1-yl)acetamide
CID 53014423
N-(furan-2-ylmethylideneamino)-2-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 3318034
N-(2-cyanophenyl)-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetamide
CID 39158171
N-(2,6-dimethylphenyl)-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028552
N-(2-aminoethyl)-3-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanamide
CID 82150232
N-propyl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028516
N-[[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methyl]-2-(2-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060754
N-(4-chlorophenyl)-2-(7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
CID 18525466

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide (CID 18525475) is N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide is Cc1ccc(NC(=O)Cn2c(C)nc3cc4c(cc32)OCCCO4)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide?
The InChIKey is PICRCLAUBLKFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-13-5-6-16(9-14(13)2)23-21(25)12-24-15(3)22-17-10-19-20(11-18(17)24)27-8-4-7-26-19/h5-6,9-11H,4,7-8,12H2,1-3H3,(H,23,25).
What are the key properties of N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide?
N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide has a molecular weight of 365.43 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide is sourced from PubChem (CID 18525475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).