ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine

C21H41N3O — CID 170749584

IUPACethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
SMILESCC.CC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H35N3O.C2H6/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17;1-2/h13,16-17,21H,4-12,14,20H2,1-3H3;1-2H3/b18-13+;
InChIKeyWLFRQGVZDRZEII-PUBYZPQMSA-N
MW351.58 g/mol
LogP4.04
Rot. Bonds6

About ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine

ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine (PubChem CID 170749584) has the molecular formula C21H41N3O and a molecular weight of 351.58 g/mol. Its IUPAC name is ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine.

Molecular Properties

Compound Nameethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
PubChem CID170749584
Molecular FormulaC21H41N3O
Molecular Weight351.58 g/mol
Exact Mass351.32
IUPAC Nameethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
SMILESCC.CC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C19H35N3O.C2H6/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17;1-2/h13,16-17,21H,4-12,14,20H2,1-3H3;1-2H3/b18-13+;
InChIKeyWLFRQGVZDRZEII-PUBYZPQMSA-N
XLogP4.04
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine with MolForge

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Related Compounds

ethane;N-[(E)-4-ethoxy-2-methylidenepent-3-enyl]-1-ethylpiperidin-4-amine
CID 143376027
5,6-Dimethyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxycyclohexa-2,4-dien-1-amine
CID 166930817
(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine
CID 170749585

Frequently Asked Questions

What is the IUPAC name of ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The IUPAC name of ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine (CID 170749584) is ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine.
What is the SMILES notation for ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The canonical SMILES for ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine is CC.CC/C(=C\C(N)=C(C)C)OCC1CCN(C2CCNCC2)CC1.
What is the InChIKey of ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
The InChIKey is WLFRQGVZDRZEII-PUBYZPQMSA-N. The full InChI is InChI=1S/C19H35N3O.C2H6/c1-4-18(13-19(20)15(2)3)23-14-16-7-11-22(12-8-16)17-5-9-21-10-6-17;1-2/h13,16-17,21H,4-12,14,20H2,1-3H3;1-2H3/b18-13+;.
What are the key properties of ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine?
ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine has a molecular weight of 351.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4E)-2-methyl-5-[(1-piperidin-4-ylpiperidin-4-yl)methoxy]hepta-2,4-dien-3-amine is sourced from PubChem (CID 170749584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).