N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide

C20H31NO6 — CID 134398431

IUPACN-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide
SMILESCOc1cc([C@@H](O)[C@@H](C)NC(=O)CCCCCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H31NO6/c1-13(22)9-7-6-8-10-18(23)21-14(2)19(24)15-11-16(25-3)20(27-5)17(12-15)26-4/h11-12,14,19,24H,6-10H2,1-5H3,(H,21,23)/t14-,19+/m1/s1
InChIKeySKJGHCMCJLFRJD-KUHUBIRLSA-N
MW381.47 g/mol
LogP2.79
Rot. Bonds12

About N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide

N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide (PubChem CID 134398431) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide
PubChem CID134398431
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC NameN-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide
SMILESCOc1cc([C@@H](O)[C@@H](C)NC(=O)CCCCCC(C)=O)cc(OC)c1OC
InChIInChI=1S/C20H31NO6/c1-13(22)9-7-6-8-10-18(23)21-14(2)19(24)15-11-16(25-3)20(27-5)17(12-15)26-4/h11-12,14,19,24H,6-10H2,1-5H3,(H,21,23)/t14-,19+/m1/s1
InChIKeySKJGHCMCJLFRJD-KUHUBIRLSA-N
XLogP2.79
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CID 112514738
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
12-(dimethylamino)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]dodecanamide
CID 71524721
1-N',9-N'-bis(3,4,5-trimethoxybenzoyl)nonanedihydrazide
CID 3801032
N-(1,1-diphenylpropan-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55588897
6-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 61166957
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 55595817

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide?
The IUPAC name of N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide (CID 134398431) is N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide.
What is the SMILES notation for N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide?
The canonical SMILES for N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide is COc1cc([C@@H](O)[C@@H](C)NC(=O)CCCCCC(C)=O)cc(OC)c1OC.
What is the InChIKey of N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide?
The InChIKey is SKJGHCMCJLFRJD-KUHUBIRLSA-N. The full InChI is InChI=1S/C20H31NO6/c1-13(22)9-7-6-8-10-18(23)21-14(2)19(24)15-11-16(25-3)20(27-5)17(12-15)26-4/h11-12,14,19,24H,6-10H2,1-5H3,(H,21,23)/t14-,19+/m1/s1.
What are the key properties of N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide?
N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide has a molecular weight of 381.47 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-7-oxooctanamide is sourced from PubChem (CID 134398431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).