3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid

C22H21N3O4 — CID 67618160

IUPAC3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1cc(OC)ccc1C=CC(=O)O)c1cccc(NC2=NCCN2)c1
InChIInChI=1S/C22H21N3O4/c1-14(16-4-3-5-17(12-16)25-22-23-10-11-24-22)21(28)19-13-18(29-2)8-6-15(19)7-9-20(26)27/h3-9,12-13H,1,10-11H2,2H3,(H,26,27)(H2,23,24,25)
InChIKeyPYIBXKCYIBWFNH-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.06
Rot. Bonds7

About 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid

3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid (PubChem CID 67618160) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid
PubChem CID67618160
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid
SMILESC=C(C(=O)c1cc(OC)ccc1C=CC(=O)O)c1cccc(NC2=NCCN2)c1
InChIInChI=1S/C22H21N3O4/c1-14(16-4-3-5-17(12-16)25-22-23-10-11-24-22)21(28)19-13-18(29-2)8-6-15(19)7-9-20(26)27/h3-9,12-13H,1,10-11H2,2H3,(H,26,27)(H2,23,24,25)
InChIKeyPYIBXKCYIBWFNH-UHFFFAOYSA-N
XLogP3.06
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxy-4-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54407067
N-phenyl-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzamide
CID 173309503
N-(2-fluoro-5-methoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 114400318
ethane;N-phenyl-4,5-dihydro-1H-imidazol-2-amine
CID 90984879
methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
CID 122392377
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]benzene-1,3-dicarboxamide;dihydrochloride
CID 131880352
(E)-3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 65326665
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
(E)-3-(2-acetamido-4-methoxyphenyl)prop-2-enoic acid
CID 67215978
3-[3-[3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]prop-2-enoic acid
CID 67006154
3-[5-methoxy-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 76954491
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid (CID 67618160) is 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid is C=C(C(=O)c1cc(OC)ccc1C=CC(=O)O)c1cccc(NC2=NCCN2)c1.
What is the InChIKey of 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid?
The InChIKey is PYIBXKCYIBWFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14(16-4-3-5-17(12-16)25-22-23-10-11-24-22)21(28)19-13-18(29-2)8-6-15(19)7-9-20(26)27/h3-9,12-13H,1,10-11H2,2H3,(H,26,27)(H2,23,24,25).
What are the key properties of 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid?
3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[3-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]prop-2-enoyl]-4-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 67618160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).