4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid

C16H21NO4 — CID 53264049

IUPAC4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCCOc1ccccc1/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-2-12-21-14-7-4-3-6-13(14)9-10-15(18)17-11-5-8-16(19)20/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyVLTMBWAEHRMZMJ-MDZDMXLPSA-N
MW291.35 g/mol
LogP2.47
Rot. Bonds9

About 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 53264049) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID53264049
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCCCOc1ccccc1/C=C/C(=O)NCCCC(=O)O
InChIInChI=1S/C16H21NO4/c1-2-12-21-14-7-4-3-6-13(14)9-10-15(18)17-11-5-8-16(19)20/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeyVLTMBWAEHRMZMJ-MDZDMXLPSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(E)-3-(2-ethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 43008492
N-(2-butoxyphenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4081938
3-(2-ethoxyphenyl)-N-ethylprop-2-enamide
CID 76872072
N-naphthalen-1-yl-3-(2-propoxyphenyl)prop-2-enamide
CID 4089044
(E)-3-(2-propoxyphenyl)prop-2-enamide
CID 82040605
methyl 4-[[(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enoyl]amino]butanoate
CID 102534934
(E)-3-[2-(difluoromethoxy)phenyl]-N-(3-phenoxypropyl)prop-2-enamide
CID 33175801
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
(E)-3-(2-ethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 9366008

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 53264049) is 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid is CCCOc1ccccc1/C=C/C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is VLTMBWAEHRMZMJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-12-21-14-7-4-3-6-13(14)9-10-15(18)17-11-5-8-16(19)20/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 53264049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).