(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid

C13H26N2O2 — CID 103234588

IUPAC(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCCCN(CC)CC)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-4-12(13(16)17)8-10-14-9-7-11-15(5-2)6-3/h8,14H,4-7,9-11H2,1-3H3,(H,16,17)/b12-8-
InChIKeyHXGLOAHQLYWPIC-WQLSENKSSA-N
MW242.36 g/mol
LogP1.73
Rot. Bonds10

About (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid

(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid (PubChem CID 103234588) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid
PubChem CID103234588
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid
SMILESCC/C(=C/CNCCCN(CC)CC)C(=O)O
InChIInChI=1S/C13H26N2O2/c1-4-12(13(16)17)8-10-14-9-7-11-15(5-2)6-3/h8,14H,4-7,9-11H2,1-3H3,(H,16,17)/b12-8-
InChIKeyHXGLOAHQLYWPIC-WQLSENKSSA-N
XLogP1.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2,5-dihydro-1H-pyrrole-3-carboxylic acid
CID 15125944
2-Methyl-5-(methylamino)pent-2-enoic acid
CID 57317346
2-Ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 103235316
2-Ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoic acid
CID 103250342
4-(2,2-Difluoroethylamino)-2-ethylbut-2-enoic acid
CID 103260429
2-Ethyl-4-(4,4,4-trifluorobutylamino)but-2-enoic acid
CID 103261914
2-Ethyl-4-(5,5,5-trifluoropentylamino)but-2-enoic acid
CID 103262033
2-Ethyl-4-(4,4,4-trifluorobutan-2-ylamino)but-2-enoic acid
CID 105942272
2-Ethyl-4-(2,2,3,3-tetrafluoropropylamino)but-2-enoic acid
CID 106294349
1-Methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylic acid
CID 4684920
(E)-4-(butylamino)-2-methylpent-2-enoic acid
CID 17962500
(E)-5-(tert-butylamino)-2-methylpent-2-enoic acid
CID 18650434

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid?
The IUPAC name of (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid (CID 103234588) is (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid is CC/C(=C/CNCCCN(CC)CC)C(=O)O.
What is the InChIKey of (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid?
The InChIKey is HXGLOAHQLYWPIC-WQLSENKSSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-12(13(16)17)8-10-14-9-7-11-15(5-2)6-3/h8,14H,4-7,9-11H2,1-3H3,(H,16,17)/b12-8-.
What are the key properties of (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid?
(Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid has a molecular weight of 242.36 g/mol, XLogP of 1.73, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(diethylamino)propylamino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 103234588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).