2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate

C33H42N2O5 — CID 142099691

IUPAC2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H42N2O5/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36)
InChIKeyHMMORLNLKBICCF-UHFFFAOYSA-N
MW546.71 g/mol
LogP6.37
Rot. Bonds16

About 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate

2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate (PubChem CID 142099691) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
PubChem CID142099691
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC Name2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1
InChIInChI=1S/C33H42N2O5/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36)
InChIKeyHMMORLNLKBICCF-UHFFFAOYSA-N
XLogP6.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate with MolForge

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Related Compounds

tert-butyl carbamate;2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate
CID 142099696
2-(diethylamino)ethyl 4-[[(2R)-2-(benzylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-butoxybenzoate
CID 10283083
2-(diethylamino)ethyl 3-butoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]benzoate
CID 21035562
2-(diethylamino)ethyl 4-(2-methylpropoxy)benzoate
CID 27483
2-(diethylamino)ethyl 4-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-butoxybenzoate
CID 10188384
2-methylpropyl 4-phenylmethoxybenzoate
CID 19702441
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(phenoxymethyl)benzamide
CID 55528750
N-[4-formyl-2-[(2E,4Z)-5-hydroxypenta-2,4-dienoxy]phenyl]-3-(4-phenylmethoxyphenyl)propanamide
CID 142099680
N-[4-(2-methylpropoxy)phenyl]-4-phenylmethoxybenzamide
CID 4958406
3-[4-(2-methylpropoxy)phenyl]propanehydrazide
CID 164513636
2-(diethylamino)ethyl 4-[3-[4-[2-(diethylamino)ethoxycarbonyl]phenyl]propyl]benzoate
CID 24835252
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(2-methylpropoxy)benzoate
CID 2680578

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate (CID 142099691) is 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(NC(=O)CCc2ccc(OCc3ccccc3)cc2)c(OCC(C)C)c1.
What is the InChIKey of 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
The InChIKey is HMMORLNLKBICCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-5-35(6-2)20-21-38-33(37)28-15-18-30(31(22-28)40-23-25(3)4)34-32(36)19-14-26-12-16-29(17-13-26)39-24-27-10-8-7-9-11-27/h7-13,15-18,22,25H,5-6,14,19-21,23-24H2,1-4H3,(H,34,36).
What are the key properties of 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate?
2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate has a molecular weight of 546.71 g/mol, XLogP of 6.37, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 3-(2-methylpropoxy)-4-[3-(4-phenylmethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 142099691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).