3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

C20H21N3O4 — CID 71963601

IUPAC3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H21N3O4/c24-14-7-5-13(6-8-14)11-12-21-18(25)10-9-17-20(27)22-16-4-2-1-3-15(16)19(26)23-17/h1-8,17,24H,9-12H2,(H,21,25)(H,22,27)(H,23,26)
InChIKeyFQFAVSDHBWKNQQ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.58
Rot. Bonds6

About 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide

3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide (PubChem CID 71963601) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
PubChem CID71963601
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
SMILESO=C(CCC1NC(=O)c2ccccc2NC1=O)NCCc1ccc(O)cc1
InChIInChI=1S/C20H21N3O4/c24-14-7-5-13(6-8-14)11-12-21-18(25)10-9-17-20(27)22-16-4-2-1-3-15(16)19(26)23-17/h1-8,17,24H,9-12H2,(H,21,25)(H,22,27)(H,23,26)
InChIKeyFQFAVSDHBWKNQQ-UHFFFAOYSA-N
XLogP1.58
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-phenylethyl)propanamide
CID 51834823
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51697239
methyl 3-[3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanoylamino]propanoate
CID 94331185
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 97161765
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(1-methylindol-3-yl)ethyl]propanamide
CID 127253275
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 71825786
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 71826995
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 39347905
N-[(2,6-difluorophenyl)methyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75492444
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 91637041

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide (CID 71963601) is 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide is O=C(CCC1NC(=O)c2ccccc2NC1=O)NCCc1ccc(O)cc1.
What is the InChIKey of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
The InChIKey is FQFAVSDHBWKNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c24-14-7-5-13(6-8-14)11-12-21-18(25)10-9-17-20(27)22-16-4-2-1-3-15(16)19(26)23-17/h1-8,17,24H,9-12H2,(H,21,25)(H,22,27)(H,23,26).
What are the key properties of 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide?
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide has a molecular weight of 367.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide is sourced from PubChem (CID 71963601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).