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

C21H30N2O2 — CID 46036734

IUPAC1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2CCC(C)C)c1
InChIInChI=1S/C21H30N2O2/c1-16(2)8-12-23-11-6-10-22-9-5-7-20(22)21(23)17-13-18(24-3)15-19(14-17)25-4/h5,7,9,13-16,21H,6,8,10-12H2,1-4H3
InChIKeyNWWXHXCVELJTOC-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.35
Rot. Bonds6

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

1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46036734) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46036734
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1cc(OC)cc(C2c3cccn3CCCN2CCC(C)C)c1
InChIInChI=1S/C21H30N2O2/c1-16(2)8-12-23-11-6-10-22-9-5-7-20(22)21(23)17-13-18(24-3)15-19(14-17)25-4/h5,7,9,13-16,21H,6,8,10-12H2,1-4H3
InChIKeyNWWXHXCVELJTOC-UHFFFAOYSA-N
XLogP4.35
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-(3-methylbutyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323175
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
(1S)-1-(3,4-dichlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323505
(1R)-1-(3-chlorophenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323018
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
1-(3,5-dimethoxyphenyl)-2-[(2-ethoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032379
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
2-(2-methylpropyl)-1-(3-phenoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036794
2-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036855
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46036734) is 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is COc1cc(OC)cc(C2c3cccn3CCCN2CCC(C)C)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is NWWXHXCVELJTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16(2)8-12-23-11-6-10-22-9-5-7-20(22)21(23)17-13-18(24-3)15-19(14-17)25-4/h5,7,9,13-16,21H,6,8,10-12H2,1-4H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 342.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-(3-methylbutyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46036734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).