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

C23H25ClN2 — CID 46032387

IUPAC1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1CN1CCCn2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2/c1-2-18-7-3-4-8-20(18)17-26-16-6-15-25-14-5-9-22(25)23(26)19-10-12-21(24)13-11-19/h3-5,7-14,23H,2,6,15-17H2,1H3
InChIKeyDSTPGYRQZDHPCZ-UHFFFAOYSA-N
MW364.92 g/mol
LogP5.70
Rot. Bonds4

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

1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 46032387) has the molecular formula C23H25ClN2 and a molecular weight of 364.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID46032387
Molecular FormulaC23H25ClN2
Molecular Weight364.92 g/mol
Exact Mass364.17
IUPAC Name1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
SMILESCCc1ccccc1CN1CCCn2cccc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN2/c1-2-18-7-3-4-8-20(18)17-26-16-6-15-25-14-5-9-22(25)23(26)19-10-12-21(24)13-11-19/h3-5,7-14,23H,2,6,15-17H2,1H3
InChIKeyDSTPGYRQZDHPCZ-UHFFFAOYSA-N
XLogP5.70
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.92
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(3,4-dimethylphenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93323817
(1S)-2-[(2-ethylphenyl)methyl]-1-(2-fluorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231893
4-chloro-2-[[1-(4-chlorophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845455
(1R)-1-(2,5-difluorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232494
2-benzyl-1-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032623
4-chloro-2-[[1-(4-methoxyphenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 42845476
2-[[(1S)-1-(4-nitrophenyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 93231833
2-[[1-(furan-3-yl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenol
CID 46032739
(1S)-1-(4-ethylphenyl)-2-[(3-methylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93232104
1-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46032380
(1R)-1-(3,4-dichlorophenyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 93231581
1-(3,4-dimethylphenyl)-2-[(2-nitrophenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine
CID 46036928

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine (CID 46032387) is 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is CCc1ccccc1CN1CCCn2cccc2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is DSTPGYRQZDHPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2/c1-2-18-7-3-4-8-20(18)17-26-16-6-15-25-14-5-9-22(25)23(26)19-10-12-21(24)13-11-19/h3-5,7-14,23H,2,6,15-17H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine?
1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 364.92 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2-ethylphenyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 46032387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).