6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid

C16H21NO3 — CID 43238449

IUPAC6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(/C=C/C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-13-6-5-7-14(12-13)9-10-15(18)17-11-4-2-3-8-16(19)20/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeySMONQKZBHZVCRO-MDZDMXLPSA-N
MW275.35 g/mol
LogP2.77
Rot. Bonds8

About 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 43238449) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
PubChem CID43238449
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1cccc(/C=C/C(=O)NCCCCCC(=O)O)c1
InChIInChI=1S/C16H21NO3/c1-13-6-5-7-14(12-13)9-10-15(18)17-11-4-2-3-8-16(19)20/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,17,18)(H,19,20)/b10-9+
InChIKeySMONQKZBHZVCRO-MDZDMXLPSA-N
XLogP2.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoic acid
CID 74868291
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
7-(3-pyridin-3-ylprop-2-enoylamino)heptanoic acid
CID 74872321
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
N-hydroxy-6-[[(Z)-3-phenylprop-2-enoyl]amino]hexanamide
CID 87214827
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
4-methyl-4-[3-(3-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 76931821

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid (CID 43238449) is 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid is Cc1cccc(/C=C/C(=O)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is SMONQKZBHZVCRO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13-6-5-7-14(12-13)9-10-15(18)17-11-4-2-3-8-16(19)20/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,17,18)(H,19,20)/b10-9+.
What are the key properties of 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 43238449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).