ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate

C22H29NO5 — CID 55648671

IUPACethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN(C)CCCOc2ccccc2)cc1
InChIInChI=1S/C22H29NO5/c1-3-26-22(25)18-10-12-21(13-11-18)28-17-19(24)16-23(2)14-7-15-27-20-8-5-4-6-9-20/h4-6,8-13,19,24H,3,7,14-17H2,1-2H3
InChIKeyNBDVCXKIPQKENN-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.00
Rot. Bonds12

About ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate

ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate (PubChem CID 55648671) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
PubChem CID55648671
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(O)CN(C)CCCOc2ccccc2)cc1
InChIInChI=1S/C22H29NO5/c1-3-26-22(25)18-10-12-21(13-11-18)28-17-19(24)16-23(2)14-7-15-27-20-8-5-4-6-9-20/h4-6,8-13,19,24H,3,7,14-17H2,1-2H3
InChIKeyNBDVCXKIPQKENN-UHFFFAOYSA-N
XLogP3.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methyl-methylamino]propoxy]benzoate
CID 41119766
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
1-[methyl(3-phenoxypropyl)amino]butan-2-ol
CID 142108769
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108
ethyl 3-[methyl(3-phenoxypropyl)amino]propanoate
CID 19816767
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
ethyl 4-[2-hydroxy-3-[methyl-[(2,3,4-trimethoxyphenyl)methyl]amino]propoxy]benzoate
CID 24562430
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]benzamide
CID 109415224
butyl-(2-hydroxy-3-phenoxypropyl)carbamic acid
CID 173251132

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate?
The IUPAC name of ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate (CID 55648671) is ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate?
The canonical SMILES for ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CN(C)CCCOc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate?
The InChIKey is NBDVCXKIPQKENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-3-26-22(25)18-10-12-21(13-11-18)28-17-19(24)16-23(2)14-7-15-27-20-8-5-4-6-9-20/h4-6,8-13,19,24H,3,7,14-17H2,1-2H3.
What are the key properties of ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate?
ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate has a molecular weight of 387.48 g/mol, XLogP of 3.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-[methyl(3-phenoxypropyl)amino]propoxy]benzoate is sourced from PubChem (CID 55648671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).