2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide

C34H47N3O3 — CID 143961007

IUPAC2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide
SMILESC=C(/N=C/C)C(=O)NCc1ccc(Oc2cccc(CCCCCC)c2)cc1.CC.Cc1cc(C)c(N)c(O)c1
InChIInChI=1S/C24H30N2O2.C8H11NO.C2H6/c1-4-6-7-8-10-20-11-9-12-23(17-20)28-22-15-13-21(14-16-22)18-26-24(27)19(3)25-5-2;1-5-3-6(2)8(9)7(10)4-5;1-2/h5,9,11-17H,3-4,6-8,10,18H2,1-2H3,(H,26,27);3-4,10H,9H2,1-2H3;1-2H3/b25-5+;;
InChIKeyCQIRJMLXUDOTEH-XXFPZJQJSA-N
MW545.77 g/mol
LogP8.44
Rot. Bonds11

About 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide

2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide (PubChem CID 143961007) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide
PubChem CID143961007
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide
SMILESC=C(/N=C/C)C(=O)NCc1ccc(Oc2cccc(CCCCCC)c2)cc1.CC.Cc1cc(C)c(N)c(O)c1
InChIInChI=1S/C24H30N2O2.C8H11NO.C2H6/c1-4-6-7-8-10-20-11-9-12-23(17-20)28-22-15-13-21(14-16-22)18-26-24(27)19(3)25-5-2;1-5-3-6(2)8(9)7(10)4-5;1-2/h5,9,11-17H,3-4,6-8,10,18H2,1-2H3,(H,26,27);3-4,10H,9H2,1-2H3;1-2H3/b25-5+;;
InChIKeyCQIRJMLXUDOTEH-XXFPZJQJSA-N
XLogP8.44
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 58.44
H-Bond Donors ≤ 53
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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide
CID 143961008
1-pentyl-3-(4-propylphenoxy)benzene
CID 58062247
4-(3-pentadecylphenoxy)butanamide
CID 22354511
2-amino-N-[[4-(3-butylphenoxy)phenyl]methyl]-6-(methoxymethyl)pyridine-3-carboxamide
CID 66843672
4-butyl-N-[[3-[4-[1-(4-butylphenyl)ethenylamino]phenoxy]phenyl]methyl]benzamide
CID 143013733
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
ethyl N-[2,3,5,6-tetrapentyl-4-(3-pentylphenoxy)phenyl]carbamate
CID 57214149
ethyl 5-[4-(3-methylphenoxy)phenyl]pentanoate
CID 139655795
N-[3-(3-phenoxyphenyl)propyl]propanamide
CID 58062216
acetaldehyde;1-methyl-4-(4-pentylphenoxy)benzene
CID 142415124
5-(4-heptylphenoxy)-2-hydroxybenzenesulfonic acid
CID 101291834
2-methyl-5-nonylphenol;3-nonylphenol
CID 19003711

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide (CID 143961007) is 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide is C=C(/N=C/C)C(=O)NCc1ccc(Oc2cccc(CCCCCC)c2)cc1.CC.Cc1cc(C)c(N)c(O)c1.
What is the InChIKey of 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is CQIRJMLXUDOTEH-XXFPZJQJSA-N. The full InChI is InChI=1S/C24H30N2O2.C8H11NO.C2H6/c1-4-6-7-8-10-20-11-9-12-23(17-20)28-22-15-13-21(14-16-22)18-26-24(27)19(3)25-5-2;1-5-3-6(2)8(9)7(10)4-5;1-2/h5,9,11-17H,3-4,6-8,10,18H2,1-2H3,(H,26,27);3-4,10H,9H2,1-2H3;1-2H3/b25-5+;;.
What are the key properties of 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide?
2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 545.77 g/mol, XLogP of 8.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dimethylphenol;ethane;2-(ethylideneamino)-N-[[4-(3-hexylphenoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 143961007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).