1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C18H21N3O3 — CID 42740350

IUPAC1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)N1CCCn2cccc2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-19(2)18(22)21-10-4-9-20-8-3-5-14(20)17(21)13-6-7-15-16(11-13)24-12-23-15/h3,5-8,11,17H,4,9-10,12H2,1-2H3
InChIKeyZBZNVKGCWOFYMN-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.69
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 42740350) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID42740350
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESCN(C)C(=O)N1CCCn2cccc2C1c1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3/c1-19(2)18(22)21-10-4-9-20-8-3-5-14(20)17(21)13-6-7-15-16(11-13)24-12-23-15/h3,5-8,11,17H,4,9-10,12H2,1-2H3
InChIKeyZBZNVKGCWOFYMN-UHFFFAOYSA-N
XLogP2.69
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-N-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
CID 42741062
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 42812239
1,3-benzodioxol-5-yl-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 70754766
N-(1,3-benzodioxol-5-yl)-2-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)acetamide
CID 43013017
[3,5-bis(trifluoromethyl)phenyl]-[1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 3321894
(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323817
N-(1,3-benzodioxol-5-yl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 18580597
N-cyclopropyl-N-[2-[1-(3,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-2-methylpropanamide
CID 25072020
(1R)-N-(1,3-benzodioxol-5-yl)-1-(2,4-dichlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 42546516
[(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-3-yl]-phenylmethanone
CID 815703
[1-(4-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(4-phenylphenyl)methanone
CID 42740338
[(1S)-1-(3-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(2-methylphenyl)methanone
CID 93115137

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 42740350) is 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)N1CCCn2cccc2C1c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is ZBZNVKGCWOFYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-19(2)18(22)21-10-4-9-20-8-3-5-14(20)17(21)13-6-7-15-16(11-13)24-12-23-15/h3,5-8,11,17H,4,9-10,12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 42740350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).