N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide

C27H38N2O6 — CID 67415679

IUPACN-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
SMILESCOc1ccc(CCN(CCCNCC[C@@H]2Cc3cc(OC)c(OC)cc32)C(=O)CO)cc1OC
InChIInChI=1S/C27H38N2O6/c1-32-23-7-6-19(14-24(23)33-2)9-13-29(27(31)18-30)12-5-10-28-11-8-20-15-21-16-25(34-3)26(35-4)17-22(20)21/h6-7,14,16-17,20,28,30H,5,8-13,15,18H2,1-4H3/t20-/m1/s1
InChIKeyIPPHMEQPYDPPNH-HXUWFJFHSA-N
MW486.61 g/mol
LogP2.79
Rot. Bonds15

About N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide

N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide (PubChem CID 67415679) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
PubChem CID67415679
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC NameN-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide
SMILESCOc1ccc(CCN(CCCNCC[C@@H]2Cc3cc(OC)c(OC)cc32)C(=O)CO)cc1OC
InChIInChI=1S/C27H38N2O6/c1-32-23-7-6-19(14-24(23)33-2)9-13-29(27(31)18-30)12-5-10-28-11-8-20-15-21-16-25(34-3)26(35-4)17-22(20)21/h6-7,14,16-17,20,28,30H,5,8-13,15,18H2,1-4H3/t20-/m1/s1
InChIKeyIPPHMEQPYDPPNH-HXUWFJFHSA-N
XLogP2.79
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide with MolForge

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Related Compounds

tert-butyl N-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]carbamate
CID 67350567
N-(3-aminopropyl)-N-[3-[3-[3-aminopropyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 145301444
N-(4-aminobutyl)-N-[3-[3-[4-aminobutyl-[3-(3,4-dimethoxyphenyl)propanoyl]amino]propylamino]propyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 146199362
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 110648738
3-[3-(3,4-dimethoxyphenyl)propyl]-1-hydroxy-1-methylurea
CID 15675522
(7S)-3,4-dimethoxy-7-propylbicyclo[4.2.0]octa-1,3,5-triene
CID 147197844
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
2-(butylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4196913
N-[2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]ethyl]cyclobutanecarboxamide
CID 113056225
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 110647716

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide?
The IUPAC name of N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide (CID 67415679) is N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide?
The canonical SMILES for N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide is COc1ccc(CCN(CCCNCC[C@@H]2Cc3cc(OC)c(OC)cc32)C(=O)CO)cc1OC.
What is the InChIKey of N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide?
The InChIKey is IPPHMEQPYDPPNH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-32-23-7-6-19(14-24(23)33-2)9-13-29(27(31)18-30)12-5-10-28-11-8-20-15-21-16-25(34-3)26(35-4)17-22(20)21/h6-7,14,16-17,20,28,30H,5,8-13,15,18H2,1-4H3/t20-/m1/s1.
What are the key properties of N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide?
N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide has a molecular weight of 486.61 g/mol, XLogP of 2.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]ethylamino]propyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxyacetamide is sourced from PubChem (CID 67415679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).