ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane

C25H53N3O — CID 142998399

IUPACethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane
SMILESCC.CC/C=C(\C=C/CNC)CCC.CCC.CCNC1CCN(CC=O)CC1
InChIInChI=1S/C11H21N.C9H18N2O.C3H8.C2H6/c1-4-7-11(8-5-2)9-6-10-12-3;1-2-10-9-3-5-11(6-4-9)7-8-12;1-3-2;1-2/h6-7,9,12H,4-5,8,10H2,1-3H3;8-10H,2-7H2,1H3;3H2,1-2H3;1-2H3/b9-6-,11-7-;;;
InChIKeyVYYUHWIXQYBDOH-UUZRZJDRSA-N
MW411.72 g/mol
LogP5.60
Rot. Bonds10

About ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane

ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane (PubChem CID 142998399) has the molecular formula C25H53N3O and a molecular weight of 411.72 g/mol. Its IUPAC name is ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane.

Molecular Properties

Compound Nameethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane
PubChem CID142998399
Molecular FormulaC25H53N3O
Molecular Weight411.72 g/mol
Exact Mass411.42
IUPAC Nameethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane
SMILESCC.CC/C=C(\C=C/CNC)CCC.CCC.CCNC1CCN(CC=O)CC1
InChIInChI=1S/C11H21N.C9H18N2O.C3H8.C2H6/c1-4-7-11(8-5-2)9-6-10-12-3;1-2-10-9-3-5-11(6-4-9)7-8-12;1-3-2;1-2/h6-7,9,12H,4-5,8,10H2,1-3H3;8-10H,2-7H2,1H3;3H2,1-2H3;1-2H3/b9-6-,11-7-;;;
InChIKeyVYYUHWIXQYBDOH-UUZRZJDRSA-N
XLogP5.60
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane?
The IUPAC name of ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane (CID 142998399) is ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane.
What is the SMILES notation for ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane?
The canonical SMILES for ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane is CC.CC/C=C(\C=C/CNC)CCC.CCC.CCNC1CCN(CC=O)CC1.
What is the InChIKey of ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane?
The InChIKey is VYYUHWIXQYBDOH-UUZRZJDRSA-N. The full InChI is InChI=1S/C11H21N.C9H18N2O.C3H8.C2H6/c1-4-7-11(8-5-2)9-6-10-12-3;1-2-10-9-3-5-11(6-4-9)7-8-12;1-3-2;1-2/h6-7,9,12H,4-5,8,10H2,1-3H3;8-10H,2-7H2,1H3;3H2,1-2H3;1-2H3/b9-6-,11-7-;;;.
What are the key properties of ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane?
ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane has a molecular weight of 411.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(ethylamino)piperidin-1-yl]acetaldehyde;(2Z,4Z)-N-methyl-4-propylhepta-2,4-dien-1-amine;propane is sourced from PubChem (CID 142998399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).