5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C22H26N2O3 — CID 71670984

IUPAC5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC=CCc1ccc(OCCN2C(=O)C(C)CNc3ccccc32)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-4-7-17-10-11-20(21(14-17)26-3)27-13-12-24-19-9-6-5-8-18(19)23-15-16(2)22(24)25/h4-6,8-11,14,16,23H,1,7,12-13,15H2,2-3H3
InChIKeyHBZKTGFCVRJEJM-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.90
Rot. Bonds7

About 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 71670984) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID71670984
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESC=CCc1ccc(OCCN2C(=O)C(C)CNc3ccccc32)c(OC)c1
InChIInChI=1S/C22H26N2O3/c1-4-7-17-10-11-20(21(14-17)26-3)27-13-12-24-19-9-6-5-8-18(19)23-15-16(2)22(24)25/h4-6,8-11,14,16,23H,1,7,12-13,15H2,2-3H3
InChIKeyHBZKTGFCVRJEJM-UHFFFAOYSA-N
XLogP3.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
(2R,6R)-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 888280
1-benzyl-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]piperazine
CID 2977166
(3R,5R)-1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]-3,5-dimethylpiperidine
CID 7413062
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848
2-methoxy-1-[6-(2-methoxy-4-prop-2-enylphenoxy)hexoxy]-4-prop-2-enylbenzene
CID 19906474
5-[(4-chlorophenyl)methyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896309
4-[2-(2-methoxy-4-prop-2-enylphenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 26860602
(2S,6S)-4-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-2,6-dimethylmorpholine
CID 2184926
1-butoxy-2-methoxy-4-prop-2-enylbenzene
CID 3019586
3-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]pyrrolidine
CID 167890113
1-[2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]ethyl]-4-methylpiperidine;oxalic acid
CID 16614115

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 71670984) is 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is C=CCc1ccc(OCCN2C(=O)C(C)CNc3ccccc32)c(OC)c1.
What is the InChIKey of 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is HBZKTGFCVRJEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-7-17-10-11-20(21(14-17)26-3)27-13-12-24-19-9-6-5-8-18(19)23-15-16(2)22(24)25/h4-6,8-11,14,16,23H,1,7,12-13,15H2,2-3H3.
What are the key properties of 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 366.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]-3-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 71670984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).