N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane

C27H55N3O2 — CID 143986802

IUPACN-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane
SMILESCC.CCCCCCCCCCCCCCCC(=O)NC(C/C(=C/N)N(C)CC)C(C)=O
InChIInChI=1S/C25H49N3O2.C2H6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)27-24(22(3)29)20-23(21-26)28(4)6-2;1-2/h21,24H,5-20,26H2,1-4H3,(H,27,30);1-2H3/b23-21-;
InChIKeyTXQCQMOHJYKXEI-VZXGSGAOSA-N
MW453.76 g/mol
LogP6.71
Rot. Bonds20

About N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane

N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane (PubChem CID 143986802) has the molecular formula C27H55N3O2 and a molecular weight of 453.76 g/mol. Its IUPAC name is N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane.

Molecular Properties

Compound NameN-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane
PubChem CID143986802
Molecular FormulaC27H55N3O2
Molecular Weight453.76 g/mol
Exact Mass453.43
IUPAC NameN-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane
SMILESCC.CCCCCCCCCCCCCCCC(=O)NC(C/C(=C/N)N(C)CC)C(C)=O
InChIInChI=1S/C25H49N3O2.C2H6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)27-24(22(3)29)20-23(21-26)28(4)6-2;1-2/h21,24H,5-20,26H2,1-4H3,(H,27,30);1-2H3/b23-21-;
InChIKeyTXQCQMOHJYKXEI-VZXGSGAOSA-N
XLogP6.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-undec-10-enoyl-4H-pyridine-2,3-dione
CID 66690010
N-[3-[3-[bis[3-(dodecanoylamino)propyl]amino]propyl-[3-(tridec-1-en-2-ylamino)propyl]amino]propyl]dodecanamide
CID 89008387
N-(7-methyl-2-oxooct-7-en-3-yl)hexadecanamide
CID 91583099
N-[4-(tridec-1-en-2-ylamino)pentyl]dodecanamide
CID 117718375
N-[5-(hept-1-en-2-ylamino)-6-oxoheptyl]hexanamide
CID 137474144
(Z)-N-[4-[[(Z)-1-[[(Z)-octadec-9-enoyl]amino]-4-oxohenicos-12-en-3-yl]amino]butyl]octadec-9-enamide
CID 140525833
(Z)-4,5-diamino-2-(heptadec-1-en-2-ylamino)-N-[(2S)-1-[(2-methyl-4-oxopentan-3-yl)amino]-1-oxopropan-2-yl]pent-4-enamide
CID 143986772
N-[(Z)-4,5-diamino-1-[[(2S)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopent-4-en-2-yl]hexadecanamide
CID 143986773
N-[3-[8-(heptadecan-9-ylamino)non-8-enyl-(8-oxononadecyl)amino]propyl]acetamide
CID 145405563
(Z)-4-amino-N-cycloundecyl-5-(methylamino)pent-4-enamide
CID 146572508
(3S)-3-(methylamino)-7-[[(4S)-4-(methylamino)-5-oxohex-1-en-2-yl]amino]heptan-2-one
CID 155062592
6-(but-1-en-2-ylamino)-N-pentylhexanamide;hexadecanamide
CID 156747420

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane?
The IUPAC name of N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane (CID 143986802) is N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane.
What is the SMILES notation for N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane?
The canonical SMILES for N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane is CC.CCCCCCCCCCCCCCCC(=O)NC(C/C(=C/N)N(C)CC)C(C)=O.
What is the InChIKey of N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane?
The InChIKey is TXQCQMOHJYKXEI-VZXGSGAOSA-N. The full InChI is InChI=1S/C25H49N3O2.C2H6/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25(30)27-24(22(3)29)20-23(21-26)28(4)6-2;1-2/h21,24H,5-20,26H2,1-4H3,(H,27,30);1-2H3/b23-21-;.
What are the key properties of N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane?
N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane has a molecular weight of 453.76 g/mol, XLogP of 6.71, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-6-amino-5-[ethyl(methyl)amino]-2-oxohex-5-en-3-yl]hexadecanamide;ethane is sourced from PubChem (CID 143986802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).