4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide

C34H40N2O7 — CID 161482217

IUPAC4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide
SMILESCOc1cc(-c2ccc(CCN)cc2)ccc1O.COc1cc(-c2ccc(CCNC(=O)CC(O)CO)cc2)ccc1O
InChIInChI=1S/C19H23NO5.C15H17NO2/c1-25-18-10-15(6-7-17(18)23)14-4-2-13(3-5-14)8-9-20-19(24)11-16(22)12-21;1-18-15-10-13(6-7-14(15)17)12-4-2-11(3-5-12)8-9-16/h2-7,10,16,21-23H,8-9,11-12H2,1H3,(H,20,24);2-7,10,17H,8-9,16H2,1H3
InChIKeyWEMYMGGERMGLFT-UHFFFAOYSA-N
MW588.70 g/mol
LogP4.04
Rot. Bonds12

About 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide

4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide (PubChem CID 161482217) has the molecular formula C34H40N2O7 and a molecular weight of 588.70 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide
PubChem CID161482217
Molecular FormulaC34H40N2O7
Molecular Weight588.70 g/mol
Exact Mass588.28
IUPAC Name4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide
SMILESCOc1cc(-c2ccc(CCN)cc2)ccc1O.COc1cc(-c2ccc(CCNC(=O)CC(O)CO)cc2)ccc1O
InChIInChI=1S/C19H23NO5.C15H17NO2/c1-25-18-10-15(6-7-17(18)23)14-4-2-13(3-5-14)8-9-20-19(24)11-16(22)12-21;1-18-15-10-13(6-7-14(15)17)12-4-2-11(3-5-12)8-9-16/h2-7,10,16,21-23H,8-9,11-12H2,1H3,(H,20,24);2-7,10,17H,8-9,16H2,1H3
InChIKeyWEMYMGGERMGLFT-UHFFFAOYSA-N
XLogP4.04
TPSA154.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 54.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(4-phenylphenyl)acetamide
CID 69017627
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862
2-amino-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 67520120
N-[2-(4-aminophenyl)ethyl]-3-(2-methoxyphenyl)butanamide;hydrochloride
CID 119547903
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
2-chloro-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]acetamide
CID 82110100
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320
N-(2-aminoethyl)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetamide;hydrochloride
CID 170901975
benzyl N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]carbamate
CID 14018351
2-(4-methoxyphenyl)ethanamine;N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 158927905

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide?
The IUPAC name of 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide (CID 161482217) is 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide?
The canonical SMILES for 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide is COc1cc(-c2ccc(CCN)cc2)ccc1O.COc1cc(-c2ccc(CCNC(=O)CC(O)CO)cc2)ccc1O.
What is the InChIKey of 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide?
The InChIKey is WEMYMGGERMGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.C15H17NO2/c1-25-18-10-15(6-7-17(18)23)14-4-2-13(3-5-14)8-9-20-19(24)11-16(22)12-21;1-18-15-10-13(6-7-14(15)17)12-4-2-11(3-5-12)8-9-16/h2-7,10,16,21-23H,8-9,11-12H2,1H3,(H,20,24);2-7,10,17H,8-9,16H2,1H3.
What are the key properties of 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide?
4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide has a molecular weight of 588.70 g/mol, XLogP of 4.04, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)phenyl]-2-methoxyphenol;3,4-dihydroxy-N-[2-[4-(4-hydroxy-3-methoxyphenyl)phenyl]ethyl]butanamide is sourced from PubChem (CID 161482217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).