(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid

C19H23N3O2 — CID 24812227

IUPAC(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCNc1cccc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C19H23N3O2/c1-22(2)13-5-12-20-18-9-4-8-17(21-18)16-7-3-6-15(14-16)10-11-19(23)24/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,20,21)(H,23,24)/b11-10+
InChIKeyZIORKIWQKXASNP-ZHACJKMWSA-N
MW325.41 g/mol
LogP3.21
Rot. Bonds8

About (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24812227) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24812227
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCNc1cccc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C19H23N3O2/c1-22(2)13-5-12-20-18-9-4-8-17(21-18)16-7-3-6-15(14-16)10-11-19(23)24/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,20,21)(H,23,24)/b11-10+
InChIKeyZIORKIWQKXASNP-ZHACJKMWSA-N
XLogP3.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-[3-[6-(piperidin-4-ylmethylamino)-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812324
(E)-3-[3-[6-[(2-amino-2-oxoethyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811688
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
CID 77017482
(E)-3-[3-[6-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 24812225
3-[3-[6-(piperidin-4-ylmethylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 67318486
N',N'-dimethyl-N-(6-methyl-2-pyridinyl)propane-1,3-diamine
CID 60876998
6-N-[3-(dimethylamino)propyl]-2-N-methylpyridine-2,6-diamine
CID 80778351
N-(6-fluoro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine
CID 61228791
(E)-3-[3-[4-methoxy-3-(pentylamino)phenyl]phenyl]prop-2-enoic acid
CID 19363531
(E)-3-[3-[6-(cyclohexylamino)pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 143631250
(E)-3-[3-[6-[(4-hydroxycyclohexyl)amino]pyrazin-2-yl]phenyl]prop-2-enoic acid
CID 24811473
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24812227) is (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid is CN(C)CCCNc1cccc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is ZIORKIWQKXASNP-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-22(2)13-5-12-20-18-9-4-8-17(21-18)16-7-3-6-15(14-16)10-11-19(23)24/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,20,21)(H,23,24)/b11-10+.
What are the key properties of (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[3-(dimethylamino)propylamino]-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).