ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol

C22H44N4O4 — CID 144600513

IUPACethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol
SMILESC=C/C=C(/CN(C)CCC(C)C(C)O)N=C.CC.CNC(=O)NC(C(C)=O)C(C)O
InChIInChI=1S/C13H24N2O.C7H14N2O3.C2H6/c1-6-7-13(14-4)10-15(5)9-8-11(2)12(3)16;1-4(10)6(5(2)11)9-7(12)8-3;1-2/h6-7,11-12,16H,1,4,8-10H2,2-3,5H3;4,6,10H,1-3H3,(H2,8,9,12);1-2H3/b13-7-;;
InChIKeyHJKKBSSOBDSZKV-ZFPLEQNJSA-N
MW428.62 g/mol
LogP2.38
Rot. Bonds11

About ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol

ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol (PubChem CID 144600513) has the molecular formula C22H44N4O4 and a molecular weight of 428.62 g/mol. Its IUPAC name is ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol.

Molecular Properties

Compound Nameethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol
PubChem CID144600513
Molecular FormulaC22H44N4O4
Molecular Weight428.62 g/mol
Exact Mass428.34
IUPAC Nameethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol
SMILESC=C/C=C(/CN(C)CCC(C)C(C)O)N=C.CC.CNC(=O)NC(C(C)=O)C(C)O
InChIInChI=1S/C13H24N2O.C7H14N2O3.C2H6/c1-6-7-13(14-4)10-15(5)9-8-11(2)12(3)16;1-4(10)6(5(2)11)9-7(12)8-3;1-2/h6-7,11-12,16H,1,4,8-10H2,2-3,5H3;4,6,10H,1-3H3,(H2,8,9,12);1-2H3/b13-7-;;
InChIKeyHJKKBSSOBDSZKV-ZFPLEQNJSA-N
XLogP2.38
TPSA114.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol?
The IUPAC name of ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol (CID 144600513) is ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol.
What is the SMILES notation for ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol?
The canonical SMILES for ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol is C=C/C=C(/CN(C)CCC(C)C(C)O)N=C.CC.CNC(=O)NC(C(C)=O)C(C)O.
What is the InChIKey of ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol?
The InChIKey is HJKKBSSOBDSZKV-ZFPLEQNJSA-N. The full InChI is InChI=1S/C13H24N2O.C7H14N2O3.C2H6/c1-6-7-13(14-4)10-15(5)9-8-11(2)12(3)16;1-4(10)6(5(2)11)9-7(12)8-3;1-2/h6-7,11-12,16H,1,4,8-10H2,2-3,5H3;4,6,10H,1-3H3,(H2,8,9,12);1-2H3/b13-7-;;.
What are the key properties of ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol?
ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol has a molecular weight of 428.62 g/mol, XLogP of 2.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-hydroxy-4-oxopentan-3-yl)-3-methylurea;3-methyl-5-[methyl-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]amino]pentan-2-ol is sourced from PubChem (CID 144600513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).