4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate

C23H22NO4- — CID 3628131

IUPAC4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate
SMILESCCOc1cc(CNc2ccc(C(=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)/p-1
InChIKeyVCPBLASEFYZTCH-UHFFFAOYSA-M
MW376.43 g/mol
LogP3.64
Rot. Bonds9

About 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate

4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate (PubChem CID 3628131) has the molecular formula C23H22NO4- and a molecular weight of 376.43 g/mol. Its IUPAC name is 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate
PubChem CID3628131
Molecular FormulaC23H22NO4-
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate
SMILESCCOc1cc(CNc2ccc(C(=O)[O-])cc2)ccc1OCc1ccccc1
InChIInChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)/p-1
InChIKeyVCPBLASEFYZTCH-UHFFFAOYSA-M
XLogP3.64
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
N-benzyl-3-ethoxy-4-phenylmethoxybenzamide
CID 2192321
4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 66542477
3-ethoxy-N-(4-methylphenyl)-4-phenylmethoxybenzamide
CID 126086097
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
N-(3-chlorophenyl)-3-ethoxy-4-phenylmethoxybenzamide
CID 2192184
3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 170887590
3-ethoxy-N-(3-hydroxyphenyl)-4-phenylmethoxybenzamide
CID 126089788
N-[4-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]phenyl]acetamide
CID 66542397
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126134530

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate?
The IUPAC name of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate (CID 3628131) is 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate.
What is the SMILES notation for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate?
The canonical SMILES for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate is CCOc1cc(CNc2ccc(C(=O)[O-])cc2)ccc1OCc1ccccc1.
What is the InChIKey of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate?
The InChIKey is VCPBLASEFYZTCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23NO4/c1-2-27-22-14-18(15-24-20-11-9-19(10-12-20)23(25)26)8-13-21(22)28-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3,(H,25,26)/p-1.
What are the key properties of 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate?
4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate has a molecular weight of 376.43 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 3628131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).