2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide

C21H22N4O3 — CID 19974050

IUPAC2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC1=NN=C(c2ccc(NC(=O)CN(C)C)cc2)c2cc3c(cc2C1)OCO3
InChIInChI=1S/C21H22N4O3/c1-13-8-15-9-18-19(28-12-27-18)10-17(15)21(24-23-13)14-4-6-16(7-5-14)22-20(26)11-25(2)3/h4-7,9-10H,8,11-12H2,1-3H3,(H,22,26)
InChIKeyUSCDEHOSOCUDBK-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.68
Rot. Bonds4

About 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide

2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (PubChem CID 19974050) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
PubChem CID19974050
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide
SMILESCC1=NN=C(c2ccc(NC(=O)CN(C)C)cc2)c2cc3c(cc2C1)OCO3
InChIInChI=1S/C21H22N4O3/c1-13-8-15-9-18-19(28-12-27-18)10-17(15)21(24-23-13)14-4-6-16(7-5-14)22-20(26)11-25(2)3/h4-7,9-10H,8,11-12H2,1-3H3,(H,22,26)
InChIKeyUSCDEHOSOCUDBK-UHFFFAOYSA-N
XLogP2.68
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide with MolForge

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Related Compounds

4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
CID 3538
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-[4-(7-acetyl-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]-2-methoxyacetamide
CID 3072686
1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone;4-(8-methyl-8,9-dihydro-7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline;4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline
CID 158080627
2-[[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 8588508
2-[acetyl(methyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 39087396
5-(3-methyl-4-nitrophenyl)-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-carboxamide
CID 86760092
N-[4-[7-(cyclopropanecarbonyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]phenyl]acetamide
CID 19040712
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N-[4-[[2-(dimethylamino)acetyl]amino]phenyl]-2-(3-methylphenyl)acetamide
CID 71985828
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
2-(dimethylamino)-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetamide
CID 82245947

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide (CID 19974050) is 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide is CC1=NN=C(c2ccc(NC(=O)CN(C)C)cc2)c2cc3c(cc2C1)OCO3.
What is the InChIKey of 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
The InChIKey is USCDEHOSOCUDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-8-15-9-18-19(28-12-27-18)10-17(15)21(24-23-13)14-4-6-16(7-5-14)22-20(26)11-25(2)3/h4-7,9-10H,8,11-12H2,1-3H3,(H,22,26).
What are the key properties of 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide?
2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-(8-methyl-9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)phenyl]acetamide is sourced from PubChem (CID 19974050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).