(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid

C19H21N3O2 — CID 24812230

IUPAC(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cccc(N3CCCNCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)9-8-15-4-1-5-16(14-15)17-6-2-7-18(21-17)22-12-3-10-20-11-13-22/h1-2,4-9,14,20H,3,10-13H2,(H,23,24)/b9-8+
InChIKeyIKIDBKOZXSSFEV-CMDGGOBGSA-N
MW323.40 g/mol
LogP2.65
Rot. Bonds4

About (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (PubChem CID 24812230) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
PubChem CID24812230
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cccc(N3CCCNCC3)n2)c1
InChIInChI=1S/C19H21N3O2/c23-19(24)9-8-15-4-1-5-16(14-15)17-6-2-7-18(21-17)22-12-3-10-20-11-13-22/h1-2,4-9,14,20H,3,10-13H2,(H,23,24)/b9-8+
InChIKeyIKIDBKOZXSSFEV-CMDGGOBGSA-N
XLogP2.65
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid (CID 24812230) is (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cccc(N3CCCNCC3)n2)c1.
What is the InChIKey of (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
The InChIKey is IKIDBKOZXSSFEV-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-19(24)9-8-15-4-1-5-16(14-15)17-6-2-7-18(21-17)22-12-3-10-20-11-13-22/h1-2,4-9,14,20H,3,10-13H2,(H,23,24)/b9-8+.
What are the key properties of (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid has a molecular weight of 323.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24812230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).