3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one

C20H26N2O3 — CID 133139705

IUPAC3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2Cc3cccn3CC(OC)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-3-25-18-9-6-16(7-10-18)8-11-20(23)22-13-17-5-4-12-21(17)14-19(15-22)24-2/h4-7,9-10,12,19H,3,8,11,13-15H2,1-2H3
InChIKeyRIAHKSWNFCZHMH-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.88
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one

3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one (PubChem CID 133139705) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
PubChem CID133139705
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2Cc3cccn3CC(OC)C2)cc1
InChIInChI=1S/C20H26N2O3/c1-3-25-18-9-6-16(7-10-18)8-11-20(23)22-13-17-5-4-12-21(17)14-19(15-22)24-2/h4-7,9-10,12,19H,3,8,11,13-15H2,1-2H3
InChIKeyRIAHKSWNFCZHMH-UHFFFAOYSA-N
XLogP2.88
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-ethoxyphenyl)-1-[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 124796563
1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-thiophen-3-ylethanone
CID 133141860
(2S,4S)-1-[3-(4-ethoxyphenyl)propanoyl]-4-methoxypyrrolidine-2-carboxamide
CID 128984129
(3,5-difluorophenyl)-[(4R)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124791947
[(4S)-4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-pyridazin-4-ylmethanone
CID 124789381
1-[3-(4-ethoxyphenyl)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118652
1-[3-(4-ethoxyphenyl)propanoyl]piperidin-3-one
CID 112536102
3-(4-ethoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536917
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[(4S)-4-ethoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2-thiophen-2-ylethanone
CID 124869984
ethyl 1-[3-(4-ethoxyphenyl)propanoyl]-3-oxopiperidine-4-carboxylate
CID 112533708
2-methoxy-1-[4-(pyridin-3-ylmethoxy)-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]ethanone
CID 131693380

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one (CID 133139705) is 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one is CCOc1ccc(CCC(=O)N2Cc3cccn3CC(OC)C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
The InChIKey is RIAHKSWNFCZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-25-18-9-6-16(7-10-18)8-11-20(23)22-13-17-5-4-12-21(17)14-19(15-22)24-2/h4-7,9-10,12,19H,3,8,11,13-15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one?
3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one has a molecular weight of 342.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(4-methoxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-1-one is sourced from PubChem (CID 133139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).