2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

C24H28N2 — CID 46032623

IUPAC2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc(C2c3cccn3CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2/c1-19(2)21-11-13-22(14-12-21)24-23-10-6-15-25(23)16-7-17-26(24)18-20-8-4-3-5-9-20/h3-6,8-15,19,24H,7,16-18H2,1-2H3
InChIKeyMTWSZTPCMQIHGD-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.61
Rot. Bonds4

About 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine

2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032623) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032623
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCC(C)c1ccc(C2c3cccn3CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C24H28N2/c1-19(2)21-11-13-22(14-12-21)24-23-10-6-15-25(23)16-7-17-26(24)18-20-8-4-3-5-9-20/h3-6,8-15,19,24H,7,16-18H2,1-2H3
InChIKeyMTWSZTPCMQIHGD-UHFFFAOYSA-N
XLogP5.61
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-[(4-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232039
(1S)-1-(4-fluorophenyl)-2-[(4-propan-2-ylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231700
(1S)-1-(4-propan-2-ylphenyl)-2-(pyridin-4-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322994
2-[(3-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032612
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989
2-benzyl-1-(3,5-dimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032374
2-benzyl-1-(2-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845600
2-[(2-chloro-5-nitrophenyl)methyl]-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032626
(1R)-2-benzyl-1-(3,4,5-trimethoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323839
2-benzyl-1-(3-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 42845602
5-[(1R)-2-benzyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-yl]-2-methoxyphenol
CID 93232563
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032387

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032623) is 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CC(C)c1ccc(C2c3cccn3CCCN2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is MTWSZTPCMQIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2/c1-19(2)21-11-13-22(14-12-21)24-23-10-6-15-25(23)16-7-17-26(24)18-20-8-4-3-5-9-20/h3-6,8-15,19,24H,7,16-18H2,1-2H3.
What are the key properties of 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 344.50 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).