ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine

C27H47N5 — CID 165137976

IUPACethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine
SMILESCC.CCCC1=C=C=C(CN(CC)CCC)C=C1.CCc1cn(CC2CCNCC2)nn1
InChIInChI=1S/C15H23N.C10H18N4.C2H6/c1-4-7-14-8-10-15(11-9-14)13-16(6-3)12-5-2;1-2-10-8-14(13-12-10)7-9-3-5-11-6-4-9;1-2/h8,10H,4-7,12-13H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3
InChIKeyPDWKAEGOGQFYOI-UHFFFAOYSA-N
MW441.71 g/mol
LogP5.56
Rot. Bonds10

About ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine

ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine (PubChem CID 165137976) has the molecular formula C27H47N5 and a molecular weight of 441.71 g/mol. Its IUPAC name is ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Nameethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine
PubChem CID165137976
Molecular FormulaC27H47N5
Molecular Weight441.71 g/mol
Exact Mass441.38
IUPAC Nameethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine
SMILESCC.CCCC1=C=C=C(CN(CC)CCC)C=C1.CCc1cn(CC2CCNCC2)nn1
InChIInChI=1S/C15H23N.C10H18N4.C2H6/c1-4-7-14-8-10-15(11-9-14)13-16(6-3)12-5-2;1-2-10-8-14(13-12-10)7-9-3-5-11-6-4-9;1-2/h8,10H,4-7,12-13H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3
InChIKeyPDWKAEGOGQFYOI-UHFFFAOYSA-N
XLogP5.56
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.71
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine?
The IUPAC name of ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine (CID 165137976) is ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine.
What is the SMILES notation for ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine?
The canonical SMILES for ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine is CC.CCCC1=C=C=C(CN(CC)CCC)C=C1.CCc1cn(CC2CCNCC2)nn1.
What is the InChIKey of ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine?
The InChIKey is PDWKAEGOGQFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N.C10H18N4.C2H6/c1-4-7-14-8-10-15(11-9-14)13-16(6-3)12-5-2;1-2-10-8-14(13-12-10)7-9-3-5-11-6-4-9;1-2/h8,10H,4-7,12-13H2,1-3H3;8-9,11H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine?
ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine has a molecular weight of 441.71 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-N-[(4-propylcyclohexa-1,2,3,5-tetraen-1-yl)methyl]propan-1-amine;4-[(4-ethyltriazol-1-yl)methyl]piperidine is sourced from PubChem (CID 165137976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).