ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine

C26H42N4O — CID 171644486

IUPACethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(OC)ccc2[nH]1)NC1CCCN(C)C1.C=CCCC=C.CC
InChIInChI=1S/C18H26N4O.C6H10.C2H6/c1-13(20-15-5-4-8-22(2)12-15)19-11-16-9-14-10-17(23-3)6-7-18(14)21-16;1-3-5-6-4-2;1-2/h6-7,9-10,15,19-21H,1,4-5,8,11-12H2,2-3H3;3-4H,1-2,5-6H2;1-2H3
InChIKeyBWBDORZUOGJBKT-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.59
Rot. Bonds9

About ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine

ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine (PubChem CID 171644486) has the molecular formula C26H42N4O and a molecular weight of 426.65 g/mol. Its IUPAC name is ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine.

Molecular Properties

Compound Nameethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
PubChem CID171644486
Molecular FormulaC26H42N4O
Molecular Weight426.65 g/mol
Exact Mass426.34
IUPAC Nameethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
SMILESC=C(NCc1cc2cc(OC)ccc2[nH]1)NC1CCCN(C)C1.C=CCCC=C.CC
InChIInChI=1S/C18H26N4O.C6H10.C2H6/c1-13(20-15-5-4-8-22(2)12-15)19-11-16-9-14-10-17(23-3)6-7-18(14)21-16;1-3-5-6-4-2;1-2/h6-7,9-10,15,19-21H,1,4-5,8,11-12H2,2-3H3;3-4H,1-2,5-6H2;1-2H3
InChIKeyBWBDORZUOGJBKT-UHFFFAOYSA-N
XLogP5.59
TPSA52.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethenylcyclopentane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643867
ethenylcyclohexane;1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine
CID 171643967
1-N-[(5-methyl-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;N-prop-2-enylprop-1-en-2-amine
CID 171644270
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine;prop-2-enylcyclobutane
CID 171644239
1-N-[[5-(aminomethyl)-1H-indol-2-yl]methyl]-1-N'-(1-ethenylpiperidin-3-yl)ethene-1,1-diamine;methanamine
CID 171644507
1-N'-(1-but-1-en-2-ylpiperidin-3-yl)-1-N-[(5-chloro-1H-indol-2-yl)methyl]ethene-1,1-diamine
CID 171644323
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-(cyclobutylamino)ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644016
2-[[1-[(1-ethenylpiperidin-3-yl)amino]ethenylamino]methyl]-5-methoxy-1H-indole-6-carbonitrile
CID 171644385
1-N'-[2-[3-[1-[(5-chloro-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]prop-2-enyl]-1-N-methylethene-1,1-diamine
CID 171643942
N-amino-N'-[1-[3-[1-[(5-methyl-1H-indol-2-yl)methylamino]ethenylamino]piperidin-1-yl]ethenyl]methanimidamide
CID 171644166
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-(1-piperidin-2-ylethenyl)piperidin-3-yl]ethene-1,1-diamine
CID 171644608
1-N-[(5-chloro-1H-indol-2-yl)methyl]-1-N'-[1-[1-[1-(trifluoromethyl)cyclopropyl]ethenyl]piperidin-3-yl]ethene-1,1-diamine
CID 171644406

Frequently Asked Questions

What is the IUPAC name of ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine?
The IUPAC name of ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine (CID 171644486) is ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine.
What is the SMILES notation for ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine?
The canonical SMILES for ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine is C=C(NCc1cc2cc(OC)ccc2[nH]1)NC1CCCN(C)C1.C=CCCC=C.CC.
What is the InChIKey of ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine?
The InChIKey is BWBDORZUOGJBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.C6H10.C2H6/c1-13(20-15-5-4-8-22(2)12-15)19-11-16-9-14-10-17(23-3)6-7-18(14)21-16;1-3-5-6-4-2;1-2/h6-7,9-10,15,19-21H,1,4-5,8,11-12H2,2-3H3;3-4H,1-2,5-6H2;1-2H3.
What are the key properties of ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine?
ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine has a molecular weight of 426.65 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexa-1,5-diene;1-N-[(5-methoxy-1H-indol-2-yl)methyl]-1-N'-(1-methylpiperidin-3-yl)ethene-1,1-diamine is sourced from PubChem (CID 171644486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).