4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine

C25H44N4 — CID 139420006

IUPAC4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine
SMILESCCCCN(CC)/C(=C/C(CC1CCC(NC(C)C)CC1)=C1\CN=CC=N1)CC
InChIInChI=1S/C25H44N4/c1-6-9-16-29(8-3)24(7-2)18-22(25-19-26-14-15-27-25)17-21-10-12-23(13-11-21)28-20(4)5/h14-15,18,20-21,23,28H,6-13,16-17,19H2,1-5H3/b24-18+,25-22+
InChIKeySVYOWDMEVVNKEN-VSMHNPIRSA-N
MW400.66 g/mol
LogP5.76
Rot. Bonds11

About 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine

4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine (PubChem CID 139420006) has the molecular formula C25H44N4 and a molecular weight of 400.66 g/mol. Its IUPAC name is 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine
PubChem CID139420006
Molecular FormulaC25H44N4
Molecular Weight400.66 g/mol
Exact Mass400.36
IUPAC Name4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine
SMILESCCCCN(CC)/C(=C/C(CC1CCC(NC(C)C)CC1)=C1\CN=CC=N1)CC
InChIInChI=1S/C25H44N4/c1-6-9-16-29(8-3)24(7-2)18-22(25-19-26-14-15-27-25)17-21-10-12-23(13-11-21)28-20(4)5/h14-15,18,20-21,23,28H,6-13,16-17,19H2,1-5H3/b24-18+,25-22+
InChIKeySVYOWDMEVVNKEN-VSMHNPIRSA-N
XLogP5.76
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine (CID 139420006) is 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine is CCCCN(CC)/C(=C/C(CC1CCC(NC(C)C)CC1)=C1\CN=CC=N1)CC.
What is the InChIKey of 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine?
The InChIKey is SVYOWDMEVVNKEN-VSMHNPIRSA-N. The full InChI is InChI=1S/C25H44N4/c1-6-9-16-29(8-3)24(7-2)18-22(25-19-26-14-15-27-25)17-21-10-12-23(13-11-21)28-20(4)5/h14-15,18,20-21,23,28H,6-13,16-17,19H2,1-5H3/b24-18+,25-22+.
What are the key properties of 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine?
4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine has a molecular weight of 400.66 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,2E)-4-[butyl(ethyl)amino]-2-(2H-pyrazin-3-ylidene)hex-3-enyl]-N-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 139420006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).