[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium

C23H33N2O4+ — CID 2564831

IUPAC[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
SMILESCCCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)[NH+](C)C)cc1
InChIInChI=1S/C23H32N2O4/c1-6-7-14-29-19-11-8-17(9-12-19)23(26)24-16-20(25(2)3)18-10-13-21(27-4)22(15-18)28-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyLVBNENVNENISNP-FQEVSTJZSA-O
MW401.53 g/mol
LogP2.50
Rot. Bonds11

About [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium

[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium (PubChem CID 2564831) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
PubChem CID2564831
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Name[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
SMILESCCCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)[NH+](C)C)cc1
InChIInChI=1S/C23H32N2O4/c1-6-7-14-29-19-11-8-17(9-12-19)23(26)24-16-20(25(2)3)18-10-13-21(27-4)22(15-18)28-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H,24,26)/p+1/t20-/m0/s1
InChIKeyLVBNENVNENISNP-FQEVSTJZSA-O
XLogP2.50
TPSA61.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-[(4-butoxybenzoyl)amino]-1-phenylethyl]-dimethylazanium
CID 2433840
[(1R)-2-[(3,4-dimethoxybenzoyl)amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7496032
4-butoxy-N-(2-hydroxypropyl)-3-methoxybenzamide
CID 78800293
[(1R)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439282
[(1S)-2-benzamido-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 2439285
[(1R)-1-(4-ethylphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796400
N-(2-amino-2-oxoethyl)-4-butoxy-3-methoxybenzamide
CID 9295314
[(1S)-2-[(3-methoxy-4-propoxybenzoyl)amino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 2544745
[(1S)-1-(3-methoxyphenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-dimethylazanium
CID 8796033
4-butoxy-3-methoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 9302117
(3,4-dimethoxyphenyl)-(4-pentoxyphenyl)methanol
CID 140923051
N-(2-aminopropyl)-4-butoxybenzamide
CID 63732303

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium (CID 2564831) is [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium is CCCCOc1ccc(C(=O)NC[C@@H](c2ccc(OC)c(OC)c2)[NH+](C)C)cc1.
What is the InChIKey of [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is LVBNENVNENISNP-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H32N2O4/c1-6-7-14-29-19-11-8-17(9-12-19)23(26)24-16-20(25(2)3)18-10-13-21(27-4)22(15-18)28-5/h8-13,15,20H,6-7,14,16H2,1-5H3,(H,24,26)/p+1/t20-/m0/s1.
What are the key properties of [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium?
[(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 401.53 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(4-butoxybenzoyl)amino]-1-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 2564831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).