N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide

C21H28N2O3 — CID 112984074

IUPACN-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(CCNc2ccc(NC(=O)CC(C)C)cc2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-15(2)13-21(24)23-18-8-6-17(7-9-18)22-12-11-16-5-10-19(25-3)20(14-16)26-4/h5-10,14-15,22H,11-13H2,1-4H3,(H,23,24)
InChIKeyOJTMXCKWAWGZGL-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.34
Rot. Bonds9

About N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide

N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide (PubChem CID 112984074) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
PubChem CID112984074
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
SMILESCOc1ccc(CCNc2ccc(NC(=O)CC(C)C)cc2)cc1OC
InChIInChI=1S/C21H28N2O3/c1-15(2)13-21(24)23-18-8-6-17(7-9-18)22-12-11-16-5-10-19(25-3)20(14-16)26-4/h5-10,14-15,22H,11-13H2,1-4H3,(H,23,24)
InChIKeyOJTMXCKWAWGZGL-UHFFFAOYSA-N
XLogP4.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]acetamide
CID 112984068
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
N-[4-(difluoromethylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2095031
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 78793009
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999279
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 2218053
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanamide
CID 60835659
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]ethanesulfonamide
CID 112984101
5-fluoro-2-methoxy-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 33037269
N-(4-tert-butylphenyl)-2-(3,4-dimethoxyphenyl)acetamide
CID 7741769

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide (CID 112984074) is N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide is COc1ccc(CCNc2ccc(NC(=O)CC(C)C)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide?
The InChIKey is OJTMXCKWAWGZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)13-21(24)23-18-8-6-17(7-9-18)22-12-11-16-5-10-19(25-3)20(14-16)26-4/h5-10,14-15,22H,11-13H2,1-4H3,(H,23,24).
What are the key properties of N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide?
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide has a molecular weight of 356.47 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 112984074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).