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

C24H28N2 — CID 93232104

IUPAC(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc([C@H]2c3cccn3CCCN2Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H28N2/c1-3-20-10-12-22(13-11-20)24-23-9-5-14-25(23)15-6-16-26(24)18-21-8-4-7-19(2)17-21/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3/t24-/m0/s1
InChIKeyGCWHYSTVWITVJY-DEOSSOPVSA-N
MW344.50 g/mol
LogP5.35
Rot. Bonds4

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

(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 93232104) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID93232104
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccc([C@H]2c3cccn3CCCN2Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H28N2/c1-3-20-10-12-22(13-11-20)24-23-9-5-14-25(23)15-6-16-26(24)18-21-8-4-7-19(2)17-21/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3/t24-/m0/s1
InChIKeyGCWHYSTVWITVJY-DEOSSOPVSA-N
XLogP5.35
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 ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenyl)-2-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46154428
1-(4-ethylphenyl)-2-[(3-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032629
1-(3,5-dimethoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032378
(1S)-1-(3-methoxyphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232311
(1R)-1-(4-ethylphenyl)-2-(pyridin-3-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323403
1-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032461
(1S)-2-[(3,5-dimethylphenyl)methyl]-1-phenyl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93322989
(1R)-1-(3-methylphenyl)-2-[(3-phenoxyphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232343
1-(3-chlorophenyl)-2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032408
2-[(3,5-dimethoxyphenyl)methyl]-1-(3-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032768
2-methoxy-5-[[(1R)-1-(4-methylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231386
1-[4-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032342

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 93232104) is (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccc([C@H]2c3cccn3CCCN2Cc2cccc(C)c2)cc1.
What is the InChIKey of (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is GCWHYSTVWITVJY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2/c1-3-20-10-12-22(13-11-20)24-23-9-5-14-25(23)15-6-16-26(24)18-21-8-4-7-19(2)17-21/h4-5,7-14,17,24H,3,6,15-16,18H2,1-2H3/t24-/m0/s1.
What are the key properties of (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 344.50 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 93232104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).