(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide

C21H26N2O4 — CID 23920857

IUPAC(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C21H26N2O4/c22-18-6-4-5-7-19(18)23-21(26)9-3-1-2-8-20(25)16-10-12-17(13-11-16)27-15-14-24/h3-7,9-13,20,24-25H,1-2,8,14-15,22H2,(H,23,26)/b9-3+/t20-/m1/s1
InChIKeyJPHSNDYKABPRQS-AXPFDKOBSA-N
MW370.45 g/mol
LogP3.04
Rot. Bonds10

About (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide

(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide (PubChem CID 23920857) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide.

Molecular Properties

Compound Name(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
PubChem CID23920857
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@@H](O)c1ccc(OCCO)cc1
InChIInChI=1S/C21H26N2O4/c22-18-6-4-5-7-19(18)23-21(26)9-3-1-2-8-20(25)16-10-12-17(13-11-16)27-15-14-24/h3-7,9-13,20,24-25H,1-2,8,14-15,22H2,(H,23,26)/b9-3+/t20-/m1/s1
InChIKeyJPHSNDYKABPRQS-AXPFDKOBSA-N
XLogP3.04
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23836820
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23921097
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063
[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23779305
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140

Frequently Asked Questions

What is the IUPAC name of (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide?
The IUPAC name of (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide (CID 23920857) is (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide.
What is the SMILES notation for (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide?
The canonical SMILES for (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide is Nc1ccccc1NC(=O)/C=C/CCC[C@@H](O)c1ccc(OCCO)cc1.
What is the InChIKey of (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide?
The InChIKey is JPHSNDYKABPRQS-AXPFDKOBSA-N. The full InChI is InChI=1S/C21H26N2O4/c22-18-6-4-5-7-19(18)23-21(26)9-3-1-2-8-20(25)16-10-12-17(13-11-16)27-15-14-24/h3-7,9-13,20,24-25H,1-2,8,14-15,22H2,(H,23,26)/b9-3+/t20-/m1/s1.
What are the key properties of (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide?
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide has a molecular weight of 370.45 g/mol, XLogP of 3.04, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide is sourced from PubChem (CID 23920857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).