(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid

C15H20N2O2 — CID 114057014

IUPAC(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCCN(c2ncccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H20N2O2/c1-12-4-3-10-17(11-8-12)15-13(5-2-9-16-15)6-7-14(18)19/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,18,19)/b7-6+
InChIKeyUYKCAIHLNYTRHB-VOTSOKGWSA-N
MW260.34 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 114057014) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID114057014
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCCN(c2ncccc2/C=C/C(=O)O)CC1
InChIInChI=1S/C15H20N2O2/c1-12-4-3-10-17(11-8-12)15-13(5-2-9-16-15)6-7-14(18)19/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,18,19)/b7-6+
InChIKeyUYKCAIHLNYTRHB-VOTSOKGWSA-N
XLogP2.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.81
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)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
2-(4-methylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 83881985
(E)-3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114172526
2-(3-methylpiperidin-1-yl)pyridine-3-carbaldehyde
CID 102568303
(E)-3-[2-(2,4-dimethylpiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114087574
(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
3-[2-[(4-methylazepan-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77002011
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525958
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
2-(4-methylazepan-1-yl)pyridine-3-carbonitrile
CID 55210322
1-[2-(4-methylazepan-1-yl)-3-pyridinyl]ethanamine
CID 114056181

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 114057014) is (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid is CC1CCCN(c2ncccc2/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UYKCAIHLNYTRHB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-12-4-3-10-17(11-8-12)15-13(5-2-9-16-15)6-7-14(18)19/h2,5-7,9,12H,3-4,8,10-11H2,1H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 114057014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).