1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C24H28N2O — CID 46154428

IUPAC1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(C2c3cccn3CCCN2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C24H28N2O/c1-3-19-10-12-21(13-11-19)24-23-9-5-14-25(23)15-6-16-26(24)18-20-7-4-8-22(17-20)27-2/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3
InChIKeyMKLLXORCXOOHHT-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.05
Rot. Bonds5

About 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46154428) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46154428
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc(C2c3cccn3CCCN2Cc2cccc(OC)c2)cc1
InChIInChI=1S/C24H28N2O/c1-3-19-10-12-21(13-11-19)24-23-9-5-14-25(23)15-6-16-26(24)18-20-7-4-8-22(17-20)27-2/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3
InChIKeyMKLLXORCXOOHHT-UHFFFAOYSA-N
XLogP5.05
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
1-(furan-3-yl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845589
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032629
(1R)-1-(3-methoxyphenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232286
(1S)-2-[(3-methoxyphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323229
(1R)-1-(4-ethylphenyl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323403
(1S)-1-(3-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232304
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46154428) is 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccc(C2c3cccn3CCCN2Cc2cccc(OC)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MKLLXORCXOOHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-3-19-10-12-21(13-11-19)24-23-9-5-14-25(23)15-6-16-26(24)18-20-7-4-8-22(17-20)27-2/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 360.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46154428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).