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

C20H25N3O3 — CID 51697239

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H25N3O3/c24-18(21-13-12-14-6-2-1-3-7-14)11-10-17-20(26)22-16-9-5-4-8-15(16)19(25)23-17/h4-6,8-9,17H,1-3,7,10-13H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyLFDTWVBDVMMWNR-QGZVFWFLSA-N
MW355.44 g/mol
LogP2.52
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 51697239) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID51697239
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCCC1=CCCCC1
InChIInChI=1S/C20H25N3O3/c24-18(21-13-12-14-6-2-1-3-7-14)11-10-17-20(26)22-16-9-5-4-8-15(16)19(25)23-17/h4-6,8-9,17H,1-3,7,10-13H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m1/s1
InChIKeyLFDTWVBDVMMWNR-QGZVFWFLSA-N
XLogP2.52
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
3-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]propanamide
CID 71963601
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 50949631
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
N-[2-(cyclohexen-1-yl)ethyl]-2-(2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 110694584
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-[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-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 71825786
N-(4-acetamidophenyl)-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 51841686

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 51697239) is N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is LFDTWVBDVMMWNR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O3/c24-18(21-13-12-14-6-2-1-3-7-14)11-10-17-20(26)22-16-9-5-4-8-15(16)19(25)23-17/h4-6,8-9,17H,1-3,7,10-13H2,(H,21,24)(H,22,26)(H,23,25)/t17-/m1/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 355.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 51697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).