[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium

C16H27N2O3+ — CID 9410201

IUPAC[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
SMILESCCOc1ccc([C@H](C)[NH2+][C@H](C)C(=O)NC)cc1OCC
InChIInChI=1S/C16H26N2O3/c1-6-20-14-9-8-13(10-15(14)21-7-2)11(3)18-12(4)16(19)17-5/h8-12,18H,6-7H2,1-5H3,(H,17,19)/p+1/t11-,12+/m0/s1
InChIKeyBEBYQNSSBMFSES-NWDGAFQWSA-O
MW295.40 g/mol
LogP1.24
Rot. Bonds8

About [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium

[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium (PubChem CID 9410201) has the molecular formula C16H27N2O3+ and a molecular weight of 295.40 g/mol. Its IUPAC name is [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
PubChem CID9410201
Molecular FormulaC16H27N2O3+
Molecular Weight295.40 g/mol
Exact Mass295.20
IUPAC Name[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
SMILESCCOc1ccc([C@H](C)[NH2+][C@H](C)C(=O)NC)cc1OCC
InChIInChI=1S/C16H26N2O3/c1-6-20-14-9-8-13(10-15(14)21-7-2)11(3)18-12(4)16(19)17-5/h8-12,18H,6-7H2,1-5H3,(H,17,19)/p+1/t11-,12+/m0/s1
InChIKeyBEBYQNSSBMFSES-NWDGAFQWSA-O
XLogP1.24
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-1-(3,4-diethoxyphenyl)ethyl]amino]-N-methylpropanamide
CID 9410199
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-[(1R)-1-(3,4-diethoxyphenyl)ethyl]azanium
CID 8645844
methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119696392
2-chloro-N-[1-(3,4-diethoxyphenyl)ethyl]acetamide
CID 3554699
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
N-[acetamido-(3-ethoxy-4-methoxyphenyl)methyl]acetamide
CID 5120159
5-(4-ethoxy-3-methoxyphenyl)hexan-2-one
CID 83938305
2-(4-ethoxy-3-fluoroanilino)-N-methylpropanamide
CID 113399730
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-2-methylpent-2-enamide
CID 75896022
2-amino-N-[1-(3,4-diethoxyphenyl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983475

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium (CID 9410201) is [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium is CCOc1ccc([C@H](C)[NH2+][C@H](C)C(=O)NC)cc1OCC.
What is the InChIKey of [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
The InChIKey is BEBYQNSSBMFSES-NWDGAFQWSA-O. The full InChI is InChI=1S/C16H26N2O3/c1-6-20-14-9-8-13(10-15(14)21-7-2)11(3)18-12(4)16(19)17-5/h8-12,18H,6-7H2,1-5H3,(H,17,19)/p+1/t11-,12+/m0/s1.
What are the key properties of [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium?
[(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium has a molecular weight of 295.40 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3,4-diethoxyphenyl)ethyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9410201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).