N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide

C16H23NO — CID 123524721

IUPACN-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide
SMILESCCNC(=O)C=Cc1cccc(C(C)C(C)C)c1
InChIInChI=1S/C16H23NO/c1-5-17-16(18)10-9-14-7-6-8-15(11-14)13(4)12(2)3/h6-13H,5H2,1-4H3,(H,17,18)
InChIKeyJJJBDFAMSBPADY-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.60
Rot. Bonds5

About N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide

N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide (PubChem CID 123524721) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide
PubChem CID123524721
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide
SMILESCCNC(=O)C=Cc1cccc(C(C)C(C)C)c1
InChIInChI=1S/C16H23NO/c1-5-17-16(18)10-9-14-7-6-8-15(11-14)13(4)12(2)3/h6-13H,5H2,1-4H3,(H,17,18)
InChIKeyJJJBDFAMSBPADY-UHFFFAOYSA-N
XLogP3.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
3-(3-chloro-4-methylphenyl)-N-ethylprop-2-enamide
CID 73014365
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
(E)-3-(3-chlorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418514
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
CID 89339994
(E)-N-ethyl-3-pyridin-4-ylprop-2-enamide
CID 131236538
(2R)-N-ethyl-2-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
CID 8750344
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295
2-[[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]methyl]-3-methylbutanoic acid
CID 115344380
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 77037539
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide (CID 123524721) is N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide is CCNC(=O)C=Cc1cccc(C(C)C(C)C)c1.
What is the InChIKey of N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide?
The InChIKey is JJJBDFAMSBPADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-17-16(18)10-9-14-7-6-8-15(11-14)13(4)12(2)3/h6-13H,5H2,1-4H3,(H,17,18).
What are the key properties of N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide?
N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide has a molecular weight of 245.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[3-(3-methylbutan-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 123524721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).