methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

C24H27N3O4 — CID 53002966

IUPACmethyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCCCc1ccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)cc1
InChIInChI=1S/C24H27N3O4/c1-3-4-7-17-10-12-18(13-11-17)26-22(28)16-27-21-9-6-5-8-20(21)25-19(14-23(27)29)15-24(30)31-2/h5-6,8-14,25H,3-4,7,15-16H2,1-2H3,(H,26,28)
InChIKeySGEFXQJTWCASCU-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.87
Rot. Bonds8

About methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate

methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (PubChem CID 53002966) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
PubChem CID53002966
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
SMILESCCCCc1ccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)cc1
InChIInChI=1S/C24H27N3O4/c1-3-4-7-17-10-12-18(13-11-17)26-22(28)16-27-21-9-6-5-8-20(21)25-19(14-23(27)29)15-24(30)31-2/h5-6,8-14,25H,3-4,7,15-16H2,1-2H3,(H,26,28)
InChIKeySGEFXQJTWCASCU-UHFFFAOYSA-N
XLogP3.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[1-[2-(4-methoxyanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770471
methyl 2-[1-[2-(3-ethylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060785
methyl 2-[2-oxo-1-[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060794
methyl 2-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060803
methyl 2-[1-[2-(3-bromoanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 50770560
methyl 2-[2-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 46297483
methyl 2-[2-oxo-1-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-5H-1,5-benzodiazepin-4-yl]acetate
CID 53033443
ethyl 2-[1-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 93065338
ethyl 2-[1-[2-(2,5-difluoroanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060836
ethyl 2-[1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060949
ethyl 2-[1-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate
CID 53060872
2-(1,3-dioxoisoindol-2-yl)-N-(4-pentylphenyl)acetamide
CID 26776950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate (CID 53002966) is methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is CCCCc1ccc(NC(=O)CN2C(=O)C=C(CC(=O)OC)Nc3ccccc32)cc1.
What is the InChIKey of methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
The InChIKey is SGEFXQJTWCASCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-4-7-17-10-12-18(13-11-17)26-22(28)16-27-21-9-6-5-8-20(21)25-19(14-23(27)29)15-24(30)31-2/h5-6,8-14,25H,3-4,7,15-16H2,1-2H3,(H,26,28).
What are the key properties of methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate?
methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate has a molecular weight of 421.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-butylanilino)-2-oxoethyl]-2-oxo-5H-1,5-benzodiazepin-4-yl]acetate is sourced from PubChem (CID 53002966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).