(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid

C14H20N4O2 — CID 66967159

IUPAC(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(Cc2cc(/C=C/C(=O)O)cnc2N)CC1
InChIInChI=1S/C14H20N4O2/c1-17-4-6-18(7-5-17)10-12-8-11(2-3-13(19)20)9-16-14(12)15/h2-3,8-9H,4-7,10H2,1H3,(H2,15,16)(H,19,20)/b3-2+
InChIKeySMEIUYGTGBEGAG-NSCUHMNNSA-N
MW276.34 g/mol
LogP0.51
Rot. Bonds4

About (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 66967159) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID66967159
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
SMILESCN1CCN(Cc2cc(/C=C/C(=O)O)cnc2N)CC1
InChIInChI=1S/C14H20N4O2/c1-17-4-6-18(7-5-17)10-12-8-11(2-3-13(19)20)9-16-14(12)15/h2-3,8-9H,4-7,10H2,1H3,(H2,15,16)(H,19,20)/b3-2+
InChIKeySMEIUYGTGBEGAG-NSCUHMNNSA-N
XLogP0.51
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid (CID 66967159) is (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid is CN1CCN(Cc2cc(/C=C/C(=O)O)cnc2N)CC1.
What is the InChIKey of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SMEIUYGTGBEGAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-17-4-6-18(7-5-17)10-12-8-11(2-3-13(19)20)9-16-14(12)15/h2-3,8-9H,4-7,10H2,1H3,(H2,15,16)(H,19,20)/b3-2+.
What are the key properties of (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 66967159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).