2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C20H28N2O2 — CID 42847554

IUPAC2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCCN1CCCn2cccc2C1c1cccc(OC)c1OC
InChIInChI=1S/C20H28N2O2/c1-4-5-12-22-15-8-14-21-13-7-10-17(21)19(22)16-9-6-11-18(23-2)20(16)24-3/h6-7,9-11,13,19H,4-5,8,12,14-15H2,1-3H3
InChIKeyVSIXYISDIKTOBF-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.10
Rot. Bonds6

About 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 42847554) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID42847554
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCCCN1CCCn2cccc2C1c1cccc(OC)c1OC
InChIInChI=1S/C20H28N2O2/c1-4-5-12-22-15-8-14-21-13-7-10-17(21)19(22)16-9-6-11-18(23-2)20(16)24-3/h6-7,9-11,13,19H,4-5,8,12,14-15H2,1-3H3
InChIKeyVSIXYISDIKTOBF-UHFFFAOYSA-N
XLogP4.10
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(2,4-dimethylphenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232464
2-[(3-nitrophenyl)methyl]-1-(2,3,4-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845650
1-(2,5-difluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032830
2-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032778
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
(1R)-2-[(2,3-dimethoxyphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231463
(1S)-2-[(2,3-dimethoxyphenyl)methyl]-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231827
(1R)-2-[(3,4-dimethoxyphenyl)methyl]-1-(2,4-dimethylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232405
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323229
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036734
(1S)-2-[(2,4-dimethoxyphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231885
(1S)-1-(2,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232027

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 42847554) is 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCCCN1CCCn2cccc2C1c1cccc(OC)c1OC.
What is the InChIKey of 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is VSIXYISDIKTOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-4-5-12-22-15-8-14-21-13-7-10-17(21)19(22)16-9-6-11-18(23-2)20(16)24-3/h6-7,9-11,13,19H,4-5,8,12,14-15H2,1-3H3.
What are the key properties of 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 328.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(2,3-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42847554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).