2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate

C29H40N4O6 — CID 26846

IUPAC2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C29H40N4O6/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyZMQDNNLHQRKWNG-UHFFFAOYSA-N
MW540.66 g/mol
LogP3.65
Rot. Bonds16

About 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate

2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate (PubChem CID 26846) has the molecular formula C29H40N4O6 and a molecular weight of 540.66 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
PubChem CID26846
Molecular FormulaC29H40N4O6
Molecular Weight540.66 g/mol
Exact Mass540.29
IUPAC Name2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C29H40N4O6/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyZMQDNNLHQRKWNG-UHFFFAOYSA-N
XLogP3.65
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

6-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-6-oxohexanoic acid
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2-(diethylamino)ethyl 4-[[2-(1H-indol-3-yl)acetyl]amino]benzoate
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2-(diethylamino)ethyl 4-aminobenzoate;hectahydrochloride
CID 173229201
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CID 108788712
[4-[2-(diethylamino)ethoxycarbonyl]phenyl]azanium chloride
CID 43833393
2-(diethylamino)ethyl 4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
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CID 24835252

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate (CID 26846) is 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(C(=O)OCCN(CC)CC)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is ZMQDNNLHQRKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6/c1-5-32(6-2)17-19-38-28(36)22-9-13-24(14-10-22)30-26(34)21-27(35)31-25-15-11-23(12-16-25)29(37)39-20-18-33(7-3)8-4/h9-16H,5-8,17-21H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 540.66 g/mol, XLogP of 3.65, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 26846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).