3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane

C21H34N2O2 — CID 143587558

IUPAC3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
SMILESC=CC1=C(/C=C(\C)CC)CN(c2c(N)c(=O)c2=O)CCC1.CC.CC
InChIInChI=1S/C17H22N2O2.2C2H6/c1-4-11(3)9-13-10-19(8-6-7-12(13)5-2)15-14(18)16(20)17(15)21;2*1-2/h5,9H,2,4,6-8,10,18H2,1,3H3;2*1-2H3/b11-9+;;
InChIKeyWYCKRFCYRUQFDE-OTBYXNOXSA-N
MW346.52 g/mol
LogP4.36
Rot. Bonds4

About 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane

3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane (PubChem CID 143587558) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
PubChem CID143587558
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane
SMILESC=CC1=C(/C=C(\C)CC)CN(c2c(N)c(=O)c2=O)CCC1.CC.CC
InChIInChI=1S/C17H22N2O2.2C2H6/c1-4-11(3)9-13-10-19(8-6-7-12(13)5-2)15-14(18)16(20)17(15)21;2*1-2/h5,9H,2,4,6-8,10,18H2,1,3H3;2*1-2H3/b11-9+;;
InChIKeyWYCKRFCYRUQFDE-OTBYXNOXSA-N
XLogP4.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethene;3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione;N-methylmethanamine
CID 142400610
3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione;ethane
CID 143272713
3-amino-2-[(3E,5Z)-4-(aminomethyl)-2-methylidene-1-azacycloundeca-3,5-dien-1-yl]-4-methylidenecyclobut-2-en-1-one
CID 143273198
3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione;propane
CID 143343445
3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione;ethane
CID 143346182
N,N-dimethylmethanamine;ethane;1-(8-ethyl-2,3,4,7-tetrahydrocyclohepta[b]pyridin-1-yl)butane-2,3-dione
CID 143587859
3-amino-4-[[(E,2E)-2-but-3-en-2-ylidene-4-methylhex-3-enyl]amino]cyclobut-3-ene-1,2-dione;ethane
CID 143601976
3-(1-cyclopenta-1,4-dien-1-ylethylamino)-4-methylcyclobut-3-ene-1,2-dione;(3Z,5Z)-4-methylhepta-1,3,5-triene
CID 143748205
3-[[(4E,6Z,8Z)-7-methyldeca-4,6,8-trienyl]amino]-4-[1-[4-methyl-5-[(Z)-prop-1-enyl]cyclopenta-1,4-dien-1-yl]propan-2-ylamino]cyclobut-3-ene-1,2-dione
CID 142400611
3-amino-4-[5-[(1Z)-2-ethylbuta-1,3-dienyl]-4-methyl-2,3-dihydropyrrol-1-yl]cyclobut-3-ene-1,2-dione
CID 143272714
3-amino-4-[[2-[(1Z)-2-ethylbuta-1,3-dienyl]-3-methylcyclopent-2-en-1-yl]amino]cyclobut-3-ene-1,2-dione
CID 143343446
3-amino-4-[[(4Z)-5-ethyl-2-methylhepta-2,4,6-trien-3-yl]-propylamino]cyclobut-3-ene-1,2-dione
CID 143346183

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane?
The IUPAC name of 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane (CID 143587558) is 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane.
What is the SMILES notation for 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane?
The canonical SMILES for 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane is C=CC1=C(/C=C(\C)CC)CN(c2c(N)c(=O)c2=O)CCC1.CC.CC.
What is the InChIKey of 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane?
The InChIKey is WYCKRFCYRUQFDE-OTBYXNOXSA-N. The full InChI is InChI=1S/C17H22N2O2.2C2H6/c1-4-11(3)9-13-10-19(8-6-7-12(13)5-2)15-14(18)16(20)17(15)21;2*1-2/h5,9H,2,4,6-8,10,18H2,1,3H3;2*1-2H3/b11-9+;;.
What are the key properties of 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane?
3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane has a molecular weight of 346.52 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-ethenyl-6-[(E)-2-methylbut-1-enyl]-2,3,4,7-tetrahydroazepin-1-yl]cyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 143587558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).