ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine

C29H63N5O5 — CID 170745011

IUPACethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine
SMILESC=C(/C=C\C=O)N(C)CCCCCC(O)NCC(=O)NC(C)C=O.CC.CC.CC.CCNC.CNCC=O
InChIInChI=1S/C17H29N3O4.C3H7NO.C3H9N.3C2H6/c1-14(13-22)19-17(24)12-18-16(23)9-5-4-6-10-20(3)15(2)8-7-11-21;1-4-2-3-5;1-3-4-2;3*1-2/h7-8,11,13-14,16,18,23H,2,4-6,9-10,12H2,1,3H3,(H,19,24);3-4H,2H2,1H3;4H,3H2,1-2H3;3*1-2H3/b8-7-;;;;;
InChIKeyYJTZPDAICCUPAG-OLTFPPTJSA-N
MW561.85 g/mol
LogP3.07
Rot. Bonds17

About ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine

ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine (PubChem CID 170745011) has the molecular formula C29H63N5O5 and a molecular weight of 561.85 g/mol. Its IUPAC name is ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine.

Molecular Properties

Compound Nameethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine
PubChem CID170745011
Molecular FormulaC29H63N5O5
Molecular Weight561.85 g/mol
Exact Mass561.48
IUPAC Nameethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine
SMILESC=C(/C=C\C=O)N(C)CCCCCC(O)NCC(=O)NC(C)C=O.CC.CC.CC.CCNC.CNCC=O
InChIInChI=1S/C17H29N3O4.C3H7NO.C3H9N.3C2H6/c1-14(13-22)19-17(24)12-18-16(23)9-5-4-6-10-20(3)15(2)8-7-11-21;1-4-2-3-5;1-3-4-2;3*1-2/h7-8,11,13-14,16,18,23H,2,4-6,9-10,12H2,1,3H3,(H,19,24);3-4H,2H2,1H3;4H,3H2,1-2H3;3*1-2H3/b8-7-;;;;;
InChIKeyYJTZPDAICCUPAG-OLTFPPTJSA-N
XLogP3.07
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.85
LogP ≤ 53.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine with MolForge

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Related Compounds

N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
CID 145224405
(2Z)-4-[methyl(propyl)amino]penta-2,4-dienal
CID 168967318
ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
N-methylethanamine;4-methyl-N-(1-oxopropan-2-yl)pentanamide
CID 144997349
4-[methoxy(methyl)amino]pent-4-enal;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 142369721
N-octan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914237
(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
CID 138457788
N-heptan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914226
(2Z)-4-(dimethylamino)penta-2,4-dienal
CID 45087254
N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 178170142
2-(methylamino)acetaldehyde;2-methylpropane;propane
CID 142611186
(E)-18-(1-hydroxyoctylamino)octadec-2-enoic acid
CID 139709478

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine?
The IUPAC name of ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine (CID 170745011) is ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine.
What is the SMILES notation for ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine?
The canonical SMILES for ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine is C=C(/C=C\C=O)N(C)CCCCCC(O)NCC(=O)NC(C)C=O.CC.CC.CC.CCNC.CNCC=O.
What is the InChIKey of ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine?
The InChIKey is YJTZPDAICCUPAG-OLTFPPTJSA-N. The full InChI is InChI=1S/C17H29N3O4.C3H7NO.C3H9N.3C2H6/c1-14(13-22)19-17(24)12-18-16(23)9-5-4-6-10-20(3)15(2)8-7-11-21;1-4-2-3-5;1-3-4-2;3*1-2/h7-8,11,13-14,16,18,23H,2,4-6,9-10,12H2,1,3H3,(H,19,24);3-4H,2H2,1H3;4H,3H2,1-2H3;3*1-2H3/b8-7-;;;;;.
What are the key properties of ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine?
ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine has a molecular weight of 561.85 g/mol, XLogP of 3.07, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[1-hydroxy-6-[methyl-[(3Z)-5-oxopenta-1,3-dien-2-yl]amino]hexyl]amino]-N-(1-oxopropan-2-yl)acetamide;2-(methylamino)acetaldehyde;N-methylethanamine is sourced from PubChem (CID 170745011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).