2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid

C19H25NO3 — CID 69004624

IUPAC2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
SMILESCN(C)C=CC(=O)c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H25NO3/c1-20(2)12-11-18(21)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-19(22)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyPMJMDFOFGGGTBC-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.69
Rot. Bonds6

About 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid (PubChem CID 69004624) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
PubChem CID69004624
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
SMILESCN(C)C=CC(=O)c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C19H25NO3/c1-20(2)12-11-18(21)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-19(22)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,22,23)
InChIKeyPMJMDFOFGGGTBC-UHFFFAOYSA-N
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-cyclohexylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1472918
2-[4-(4-carbonochloridoylphenyl)cyclohexyl]acetic acid
CID 87555105
2-[4-(4-carbamoylphenyl)cyclohexyl]acetic acid
CID 174637513
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
2-[3-[4-(dimethylamino)phenyl]cyclopentyl]acetic acid
CID 82295855
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
2-[4-[4-[bromo(1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]cyclohexyl]acetic acid
CID 123519025
2-[(3R)-3-(4-aminophenyl)cyclopentyl]acetic acid
CID 68683333
2-[(3S)-3-(4-aminophenyl)cyclopentyl]acetic acid
CID 68682784
2-[3-(4-propan-2-ylphenyl)cyclopentyl]acetic acid
CID 82295362

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid (CID 69004624) is 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid is CN(C)C=CC(=O)c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is PMJMDFOFGGGTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-20(2)12-11-18(21)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-19(22)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 315.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 69004624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).