N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide

C28H42N2O3 — CID 42695446

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CCN(Cc2ccc(N(C)C)cc2)C(=O)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C28H42N2O3/c1-21(19-28(2,3)4)17-27(31)30(20-23-9-12-24(13-10-23)29(5)6)16-15-22-11-14-25(32-7)26(18-22)33-8/h9-14,18,21H,15-17,19-20H2,1-8H3
InChIKeyOOFOIGAFBGFGSB-UHFFFAOYSA-N
MW454.66 g/mol
LogP5.80
Rot. Bonds11

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide (PubChem CID 42695446) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
PubChem CID42695446
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
SMILESCOc1ccc(CCN(Cc2ccc(N(C)C)cc2)C(=O)CC(C)CC(C)(C)C)cc1OC
InChIInChI=1S/C28H42N2O3/c1-21(19-28(2,3)4)17-27(31)30(20-23-9-12-24(13-10-23)29(5)6)16-15-22-11-14-25(32-7)26(18-22)33-8/h9-14,18,21H,15-17,19-20H2,1-8H3
InChIKeyOOFOIGAFBGFGSB-UHFFFAOYSA-N
XLogP5.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970707
(3R)-N-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 92970706
N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]-3,5,5-trimethylhexanamide
CID 42706037
(3R)-N-[(2S)-butan-2-yl]-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3,5,5-trimethylhexanamide
CID 93109665
[2-methoxy-5-[[2-methylpropyl-[(3S)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] methanesulfonate
CID 7288550
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]furan-2-carboxamide
CID 42695445
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(9-ethylcarbazol-3-yl)methyl]-3-methylbutanamide
CID 42704197
1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)urea
CID 3881142
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-3,5,5-trimethylhexanamide
CID 42724442
N-butyl-N-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 18736111
N-[(3,4-dimethoxyphenyl)methyl]-3,5,5-trimethyl-N-(2-oxoazepan-3-yl)hexanamide
CID 42699373

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide (CID 42695446) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide is COc1ccc(CCN(Cc2ccc(N(C)C)cc2)C(=O)CC(C)CC(C)(C)C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide?
The InChIKey is OOFOIGAFBGFGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-21(19-28(2,3)4)17-27(31)30(20-23-9-12-24(13-10-23)29(5)6)16-15-22-11-14-25(32-7)26(18-22)33-8/h9-14,18,21H,15-17,19-20H2,1-8H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide has a molecular weight of 454.66 g/mol, XLogP of 5.80, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42695446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).