ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine

C18H35N3O — CID 162362108

IUPACethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1.CC
InChIInChI=1S/C16H29N3O.C2H6/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19;1-2/h5-6,14,17H,2,7-13H2,1,3-4H3;1-2H3/b15-5+,16-14+;
InChIKeyZGQMQHJCVDRDHK-LINDZGSJSA-N
MW309.50 g/mol
LogP2.86
Rot. Bonds8

About ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine

ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine (PubChem CID 162362108) has the molecular formula C18H35N3O and a molecular weight of 309.50 g/mol. Its IUPAC name is ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Nameethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
PubChem CID162362108
Molecular FormulaC18H35N3O
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Nameethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine
SMILESC=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1.CC
InChIInChI=1S/C16H29N3O.C2H6/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19;1-2/h5-6,14,17H,2,7-13H2,1,3-4H3;1-2H3/b15-5+,16-14+;
InChIKeyZGQMQHJCVDRDHK-LINDZGSJSA-N
XLogP2.86
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-methoxy-1-[3-(4-methylpiperazin-1-yl)propoxy]but-3-en-2-imine
CID 155031242
3-(4-methylpiperazin-1-yl)propyl propanoate
CID 70867774
2-(4-methylpiperazin-1-yl)ethyl N-methylcarbamate
CID 174749311
2-[2-(4-methylpiperazin-1-yl)ethoxy]acetamide
CID 142386012
ethane;N-methyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 143417391
(Z)-N-methoxy-9-(4-methylpiperazin-1-yl)non-1-en-3-imine
CID 156720019
N-methyl-2-[4-[4-[2-[[2-[3-(4-methylpiperazin-1-yl)propoxy]acetyl]amino]ethyl]piperazin-1-yl]butoxy]acetamide
CID 134583067
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
ethane;O-[2-(4-methylpiperazin-1-yl)ethyl]hydroxylamine
CID 142390319
1-(2-ethenylbut-2-enyl)-4-methylpiperazine
CID 123509930
ethane;N-methyl-5-(4-methylpiperazin-1-yl)pentan-1-amine
CID 165116575
1-[3-(2,6-dimethyl-4-prop-2-enylphenoxy)propyl]-4-methylpiperazine
CID 2994741

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The IUPAC name of ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine (CID 162362108) is ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine.
What is the SMILES notation for ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The canonical SMILES for ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine is C=C/C(=C\C(=C/C)NC)OCCCN1CCN(C)CC1.CC.
What is the InChIKey of ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
The InChIKey is ZGQMQHJCVDRDHK-LINDZGSJSA-N. The full InChI is InChI=1S/C16H29N3O.C2H6/c1-5-15(17-3)14-16(6-2)20-13-7-8-19-11-9-18(4)10-12-19;1-2/h5-6,14,17H,2,7-13H2,1,3-4H3;1-2H3/b15-5+,16-14+;.
What are the key properties of ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine?
ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine has a molecular weight of 309.50 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,4E)-N-methyl-5-[3-(4-methylpiperazin-1-yl)propoxy]hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 162362108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).