2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate

C27H33NO2 — CID 90334015

IUPAC2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate
SMILESC=CCNCCC(C)(C)CCC(=O)OCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H33NO2/c1-4-17-28-18-16-27(2,3)15-13-26(29)30-19-14-25-23-11-7-5-9-21(23)20-22-10-6-8-12-24(22)25/h4-12,20,28H,1,13-19H2,2-3H3
InChIKeyNMXDHAUYDQUPFF-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.05
Rot. Bonds11

About 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate

2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate (PubChem CID 90334015) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate.

Molecular Properties

Compound Name2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate
PubChem CID90334015
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate
SMILESC=CCNCCC(C)(C)CCC(=O)OCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C27H33NO2/c1-4-17-28-18-16-27(2,3)15-13-26(29)30-19-14-25-23-11-7-5-9-21(23)20-22-10-6-8-12-24(22)25/h4-12,20,28H,1,13-19H2,2-3H3
InChIKeyNMXDHAUYDQUPFF-UHFFFAOYSA-N
XLogP6.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-anthracen-9-ylethyl)-4,4-dimethyl-6-(prop-2-enylamino)hexanoic acid
CID 90334014
2-anthracen-9-ylethyl prop-2-enoate
CID 18335281
N-tert-butyl-2-[1-[(prop-2-enylamino)methyl]naphthalen-2-yl]oxyacetamide
CID 17053679
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
CID 102371145
2-(2-naphthalen-2-yloxyethoxy)ethyl 4,4-dimethylpentanoate
CID 148869293
anthracen-9-ylmethyl 2-bromo-2-methylpropanoate
CID 71362067
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
CID 123366301
4-naphthalen-1-yloxy-N-prop-2-enylbutan-1-amine
CID 2249610
2-(anthracen-9-ylmethylamino)-2-methylbutane-1,3-diol
CID 13375380
4-anthracen-9-yl-2,2-difluorobutanoic acid
CID 175399771
anthracen-9-ylmethyl 2,2-difluoropropanoate
CID 58226293
tert-butyl N-[4-(4-aminobutylamino)butyl]-N-(anthracen-9-ylmethyl)carbamate
CID 10917346

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate?
The IUPAC name of 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate (CID 90334015) is 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate.
What is the SMILES notation for 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate?
The canonical SMILES for 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate is C=CCNCCC(C)(C)CCC(=O)OCCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate?
The InChIKey is NMXDHAUYDQUPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO2/c1-4-17-28-18-16-27(2,3)15-13-26(29)30-19-14-25-23-11-7-5-9-21(23)20-22-10-6-8-12-24(22)25/h4-12,20,28H,1,13-19H2,2-3H3.
What are the key properties of 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate?
2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate has a molecular weight of 403.57 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-ylethyl 4,4-dimethyl-6-(prop-2-enylamino)hexanoate is sourced from PubChem (CID 90334015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).