ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

C19H24N4O4 — CID 3960103

IUPACethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O
InChIInChI=1S/C19H24N4O4/c1-4-13-17(19(26)27-5-2)18(23-16(25)10-11-20-12(3)24)22-15-9-7-6-8-14(15)21-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,20,24)(H,22,23,25)
InChIKeyIUQSLWGCNWIIPC-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.01
Rot. Bonds6

About ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (PubChem CID 3960103) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
PubChem CID3960103
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Nameethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate
SMILESCCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O
InChIInChI=1S/C19H24N4O4/c1-4-13-17(19(26)27-5-2)18(23-16(25)10-11-20-12(3)24)22-15-9-7-6-8-14(15)21-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,20,24)(H,22,23,25)
InChIKeyIUQSLWGCNWIIPC-UHFFFAOYSA-N
XLogP2.01
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate (CID 3960103) is ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is CCOC(=O)C1=C(CC)Nc2ccccc2N=C1NC(=O)CCNC(C)=O.
What is the InChIKey of ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
The InChIKey is IUQSLWGCNWIIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-4-13-17(19(26)27-5-2)18(23-16(25)10-11-20-12(3)24)22-15-9-7-6-8-14(15)21-13/h6-9,21H,4-5,10-11H2,1-3H3,(H,20,24)(H,22,23,25).
What are the key properties of ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate?
ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetamidopropanoylamino)-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate is sourced from PubChem (CID 3960103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).