3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide

C27H36N2O — CID 54402620

IUPAC3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide
SMILESNc1ccc(C=C(C(=O)NC2CCCCCCCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O/c28-24-19-17-22(18-20-24)21-26(23-13-9-8-10-14-23)27(30)29-25-15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17-21,25H,1-7,11-12,15-16,28H2,(H,29,30)
InChIKeyVOMRDFMHNVCBKW-UHFFFAOYSA-N
MW404.60 g/mol
LogP6.60
Rot. Bonds4

About 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide

3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide (PubChem CID 54402620) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide
PubChem CID54402620
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide
SMILESNc1ccc(C=C(C(=O)NC2CCCCCCCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C27H36N2O/c28-24-19-17-22(18-20-24)21-26(23-13-9-8-10-14-23)27(30)29-25-15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17-21,25H,1-7,11-12,15-16,28H2,(H,29,30)
InChIKeyVOMRDFMHNVCBKW-UHFFFAOYSA-N
XLogP6.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2,3-diphenylprop-2-enamide
CID 5060325
(Z)-N-cyclohexyl-2,3-diphenylprop-2-enamide
CID 6260559
N-cycloheptyl-3-(4-methoxyphenyl)-2-phenylprop-2-enamide
CID 2930228
[4-[(Z)-3-(cyclohexylamino)-3-oxo-2-phenylprop-1-enyl]-2-methoxyphenyl] acetate
CID 67440285
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2,3-diphenylprop-2-enamide
CID 67845558
N'-(4-aminobenzoyl)-N-cyclododecyloxamide
CID 108517437
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
4-amino-N-cyclohexylbenzamide;hydrochloride
CID 83814043
N-cyclohexyl-N'-phenyloxamide
CID 2271218
2,4-bis(4-aminophenyl)-1,5-diphenylpenta-1,4-dien-3-one
CID 141027031
3-(4-cyclopentyloxyphenyl)-N-cyclopropyl-2-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74440262

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide?
The IUPAC name of 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide (CID 54402620) is 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide?
The canonical SMILES for 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide is Nc1ccc(C=C(C(=O)NC2CCCCCCCCCCC2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide?
The InChIKey is VOMRDFMHNVCBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c28-24-19-17-22(18-20-24)21-26(23-13-9-8-10-14-23)27(30)29-25-15-11-6-4-2-1-3-5-7-12-16-25/h8-10,13-14,17-21,25H,1-7,11-12,15-16,28H2,(H,29,30).
What are the key properties of 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide?
3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide has a molecular weight of 404.60 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-cyclododecyl-2-phenylprop-2-enamide is sourced from PubChem (CID 54402620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).