(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H24N2O3 — CID 55169839

IUPAC(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-10-16-8-5-3-4-6-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19)/b12-11-
InChIKeyBREFCLSDBSURLX-QXMHVHEDSA-N
MW268.36 g/mol
LogP1.40
Rot. Bonds5

About (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55169839) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55169839
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NCCN1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-10-16-8-5-3-4-6-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19)/b12-11-
InChIKeyBREFCLSDBSURLX-QXMHVHEDSA-N
XLogP1.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55169839) is (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NCCN1CCCCCC1.
What is the InChIKey of (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BREFCLSDBSURLX-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(12(2)14(18)19)13(17)15-7-10-16-8-5-3-4-6-9-16/h3-10H2,1-2H3,(H,15,17)(H,18,19)/b12-11-.
What are the key properties of (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55169839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).