but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine

C26H48N2 — CID 142542288

IUPACbut-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
SMILESC/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1.C=CCC.CC
InChIInChI=1S/C20H34N2.C4H8.C2H6/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2;1-3-4-2;1-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3;3H,1,4H2,2H3;1-2H3/b17-7-,18-15-;;
InChIKeyVVINKLIKQMJFJC-ORQDXNOBSA-N
MW388.68 g/mol
LogP7.43
Rot. Bonds9

About but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine

but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine (PubChem CID 142542288) has the molecular formula C26H48N2 and a molecular weight of 388.68 g/mol. Its IUPAC name is but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound Namebut-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
PubChem CID142542288
Molecular FormulaC26H48N2
Molecular Weight388.68 g/mol
Exact Mass388.38
IUPAC Namebut-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine
SMILESC/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1.C=CCC.CC
InChIInChI=1S/C20H34N2.C4H8.C2H6/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2;1-3-4-2;1-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3;3H,1,4H2,2H3;1-2H3/b17-7-,18-15-;;
InChIKeyVVINKLIKQMJFJC-ORQDXNOBSA-N
XLogP7.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The IUPAC name of but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine (CID 142542288) is but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine.
What is the SMILES notation for but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The canonical SMILES for but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine is C/C=C(C)\C=C(\C)C1=CC=C(CN(CC)CCCC)CCN1.C=CCC.CC.
What is the InChIKey of but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
The InChIKey is VVINKLIKQMJFJC-ORQDXNOBSA-N. The full InChI is InChI=1S/C20H34N2.C4H8.C2H6/c1-6-9-14-22(8-3)16-19-10-11-20(21-13-12-19)18(5)15-17(4)7-2;1-3-4-2;1-2/h7,10-11,15,21H,6,8-9,12-14,16H2,1-5H3;3H,1,4H2,2H3;1-2H3/b17-7-,18-15-;;.
What are the key properties of but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine?
but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine has a molecular weight of 388.68 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;N-ethyl-N-[[7-[(2Z,4Z)-4-methylhexa-2,4-dien-2-yl]-2,3-dihydro-1H-azepin-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 142542288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).