2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate

C30H35N3O5 — CID 4573768

IUPAC2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H35N3O5/c1-5-33(6-2)19-20-37-30(36)24-11-13-25(14-12-24)31-28(34)21-38-27-17-15-26(16-18-27)32(4)29(35)23-9-7-22(3)8-10-23/h7-18H,5-6,19-21H2,1-4H3,(H,31,34)
InChIKeyKPNGHHZJSODHNH-UHFFFAOYSA-N
MW517.63 g/mol
LogP4.79
Rot. Bonds12

About 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate

2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate (PubChem CID 4573768) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate
PubChem CID4573768
Molecular FormulaC30H35N3O5
Molecular Weight517.63 g/mol
Exact Mass517.26
IUPAC Name2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C30H35N3O5/c1-5-33(6-2)19-20-37-30(36)24-11-13-25(14-12-24)31-28(34)21-38-27-17-15-26(16-18-27)32(4)29(35)23-9-7-22(3)8-10-23/h7-18H,5-6,19-21H2,1-4H3,(H,31,34)
InChIKeyKPNGHHZJSODHNH-UHFFFAOYSA-N
XLogP4.79
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate with MolForge

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Related Compounds

N,N-diethyl-4-[[2-(4-methylphenoxy)acetyl]amino]benzamide
CID 7817272
N,4-dimethyl-N-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]benzamide
CID 23905666
2-(diethylamino)ethyl 4-[[3-[4-[2-(diethylamino)ethoxycarbonyl]anilino]-3-oxopropanoyl]amino]benzoate
CID 26846
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
methyl 4-[[2-[4-[benzoyl(methyl)amino]phenoxy]acetyl]amino]benzoate
CID 2356513
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
2-(diethylamino)ethyl 4-[[2-(2-methylphenoxy)acetyl]amino]benzoate
CID 8961510
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
4-[[2-(4-ethylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230188
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-methoxy-N-methylbenzamide
CID 70967812
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate (CID 4573768) is 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)COc2ccc(N(C)C(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate?
The InChIKey is KPNGHHZJSODHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-5-33(6-2)19-20-37-30(36)24-11-13-25(14-12-24)31-28(34)21-38-27-17-15-26(16-18-27)32(4)29(35)23-9-7-22(3)8-10-23/h7-18H,5-6,19-21H2,1-4H3,(H,31,34).
What are the key properties of 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate?
2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate has a molecular weight of 517.63 g/mol, XLogP of 4.79, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-[[2-[4-[methyl-(4-methylbenzoyl)amino]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 4573768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).