N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide

C21H41NO — CID 532945

IUPACN,N-bis(2-ethylhexyl)-3-methylbut-2-enamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)C=C(C)C
InChIInChI=1S/C21H41NO/c1-7-11-13-19(9-3)16-22(21(23)15-18(5)6)17-20(10-4)14-12-8-2/h15,19-20H,7-14,16-17H2,1-6H3
InChIKeyBEVUJVCVSUBJOK-UHFFFAOYSA-N
MW323.57 g/mol
LogP6.21
Rot. Bonds13

About N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide

N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide (PubChem CID 532945) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN,N-bis(2-ethylhexyl)-3-methylbut-2-enamide
PubChem CID532945
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC NameN,N-bis(2-ethylhexyl)-3-methylbut-2-enamide
SMILESCCCCC(CC)CN(CC(CC)CCCC)C(=O)C=C(C)C
InChIInChI=1S/C21H41NO/c1-7-11-13-19(9-3)16-22(21(23)15-18(5)6)17-20(10-4)14-12-8-2/h15,19-20H,7-14,16-17H2,1-6H3
InChIKeyBEVUJVCVSUBJOK-UHFFFAOYSA-N
XLogP6.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide?
The IUPAC name of N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide (CID 532945) is N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide.
What is the SMILES notation for N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide?
The canonical SMILES for N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide is CCCCC(CC)CN(CC(CC)CCCC)C(=O)C=C(C)C.
What is the InChIKey of N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide?
The InChIKey is BEVUJVCVSUBJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-7-11-13-19(9-3)16-22(21(23)15-18(5)6)17-20(10-4)14-12-8-2/h15,19-20H,7-14,16-17H2,1-6H3.
What are the key properties of N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide?
N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide has a molecular weight of 323.57 g/mol, XLogP of 6.21, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-ethylhexyl)-3-methylbut-2-enamide is sourced from PubChem (CID 532945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).