ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one

C41H75N5O2 — CID 177040426

IUPACethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one
SMILESCC.CC/C=C(OCC)/C(=N/C(C)=C(\C)CC)N(C)/C=C(\C)CCC.CCCC(C)=O.CCCc1c(N2CCNC(C)C2)ccnc1C
InChIInChI=1S/C20H36N2O.C14H23N3.C5H10O.C2H6/c1-9-13-16(5)15-22(8)20(19(14-10-2)23-12-4)21-18(7)17(6)11-3;1-4-5-13-12(3)16-7-6-14(13)17-9-8-15-11(2)10-17;1-3-4-5(2)6;1-2/h14-15H,9-13H2,1-8H3;6-7,11,15H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-15+,18-17+,19-14-,21-20-;;;
InChIKeyMSGHNPQYKZAQOP-AGPPMSSASA-N
MW670.08 g/mol
LogP10.60
Rot. Bonds14

About ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one

ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one (PubChem CID 177040426) has the molecular formula C41H75N5O2 and a molecular weight of 670.08 g/mol. Its IUPAC name is ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one.

Molecular Properties

Compound Nameethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one
PubChem CID177040426
Molecular FormulaC41H75N5O2
Molecular Weight670.08 g/mol
Exact Mass669.59
IUPAC Nameethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one
SMILESCC.CC/C=C(OCC)/C(=N/C(C)=C(\C)CC)N(C)/C=C(\C)CCC.CCCC(C)=O.CCCc1c(N2CCNC(C)C2)ccnc1C
InChIInChI=1S/C20H36N2O.C14H23N3.C5H10O.C2H6/c1-9-13-16(5)15-22(8)20(19(14-10-2)23-12-4)21-18(7)17(6)11-3;1-4-5-13-12(3)16-7-6-14(13)17-9-8-15-11(2)10-17;1-3-4-5(2)6;1-2/h14-15H,9-13H2,1-8H3;6-7,11,15H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-15+,18-17+,19-14-,21-20-;;;
InChIKeyMSGHNPQYKZAQOP-AGPPMSSASA-N
XLogP10.60
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.08
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one?
The IUPAC name of ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one (CID 177040426) is ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one.
What is the SMILES notation for ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one?
The canonical SMILES for ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one is CC.CC/C=C(OCC)/C(=N/C(C)=C(\C)CC)N(C)/C=C(\C)CCC.CCCC(C)=O.CCCc1c(N2CCNC(C)C2)ccnc1C.
What is the InChIKey of ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one?
The InChIKey is MSGHNPQYKZAQOP-AGPPMSSASA-N. The full InChI is InChI=1S/C20H36N2O.C14H23N3.C5H10O.C2H6/c1-9-13-16(5)15-22(8)20(19(14-10-2)23-12-4)21-18(7)17(6)11-3;1-4-5-13-12(3)16-7-6-14(13)17-9-8-15-11(2)10-17;1-3-4-5(2)6;1-2/h14-15H,9-13H2,1-8H3;6-7,11,15H,4-5,8-10H2,1-3H3;3-4H2,1-2H3;1-2H3/b16-15+,18-17+,19-14-,21-20-;;;.
What are the key properties of ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one?
ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one has a molecular weight of 670.08 g/mol, XLogP of 10.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-ethoxy-N-methyl-N-[(E)-2-methylpent-1-enyl]-N'-[(E)-3-methylpent-2-en-2-yl]pent-2-enimidamide;3-methyl-1-(2-methyl-3-propyl-4-pyridinyl)piperazine;pentan-2-one is sourced from PubChem (CID 177040426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).