(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide

C16H21NO — CID 113466047

IUPAC(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESC=CCCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO/c1-4-5-12-17-16(18)11-8-14-6-9-15(10-7-14)13(2)3/h4,6-11,13H,1,5,12H2,2-3H3,(H,17,18)/b11-8+
InChIKeyRPHLQYCJHXKIKA-DHZHZOJOSA-N
MW243.35 g/mol
LogP3.52
Rot. Bonds6

About (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 113466047) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID113466047
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESC=CCCNC(=O)/C=C/c1ccc(C(C)C)cc1
InChIInChI=1S/C16H21NO/c1-4-5-12-17-16(18)11-8-14-6-9-15(10-7-14)13(2)3/h4,6-11,13H,1,5,12H2,2-3H3,(H,17,18)/b11-8+
InChIKeyRPHLQYCJHXKIKA-DHZHZOJOSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
N-octyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4115175
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
(E)-N-[2-(cyclohexen-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1221490
(E)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19283339
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-N-[3-(4-methylpyrazol-1-yl)propyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19327964
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654

Frequently Asked Questions

What is the IUPAC name of (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 113466047) is (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide is C=CCCNC(=O)/C=C/c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is RPHLQYCJHXKIKA-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-5-12-17-16(18)11-8-14-6-9-15(10-7-14)13(2)3/h4,6-11,13H,1,5,12H2,2-3H3,(H,17,18)/b11-8+.
What are the key properties of (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 243.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-but-3-enyl-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 113466047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).