(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide

C13H25N5O — CID 166914984

IUPAC(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide
SMILESCC/N=C/C(N)=C(\NC)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C13H25N5O/c1-4-16-9-11(14)12(15-2)13(19)17-10-5-7-18(3)8-6-10/h9-10,15H,4-8,14H2,1-3H3,(H,17,19)/b12-11+,16-9+
InChIKeyCHNVLOPYCNCCTO-IQJUDGRZSA-N
MW267.38 g/mol
LogP-0.32
Rot. Bonds5

About (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide

(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide (PubChem CID 166914984) has the molecular formula C13H25N5O and a molecular weight of 267.38 g/mol. Its IUPAC name is (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide
PubChem CID166914984
Molecular FormulaC13H25N5O
Molecular Weight267.38 g/mol
Exact Mass267.21
IUPAC Name(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide
SMILESCC/N=C/C(N)=C(\NC)C(=O)NC1CCN(C)CC1
InChIInChI=1S/C13H25N5O/c1-4-16-9-11(14)12(15-2)13(19)17-10-5-7-18(3)8-6-10/h9-10,15H,4-8,14H2,1-3H3,(H,17,19)/b12-11+,16-9+
InChIKeyCHNVLOPYCNCCTO-IQJUDGRZSA-N
XLogP-0.32
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide?
The IUPAC name of (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide (CID 166914984) is (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide.
What is the SMILES notation for (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide?
The canonical SMILES for (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide is CC/N=C/C(N)=C(\NC)C(=O)NC1CCN(C)CC1.
What is the InChIKey of (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide?
The InChIKey is CHNVLOPYCNCCTO-IQJUDGRZSA-N. The full InChI is InChI=1S/C13H25N5O/c1-4-16-9-11(14)12(15-2)13(19)17-10-5-7-18(3)8-6-10/h9-10,15H,4-8,14H2,1-3H3,(H,17,19)/b12-11+,16-9+.
What are the key properties of (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide?
(E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide has a molecular weight of 267.38 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-4-ethylimino-2-(methylamino)-N-(1-methylpiperidin-4-yl)but-2-enamide is sourced from PubChem (CID 166914984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).