N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine

C29H37FN4 — CID 139506575

IUPACN'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine
SMILESC=C1C(N(C/C=C/CC)CCNC)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1
InChIInChI=1S/C29H37FN4/c1-6-7-8-19-33(20-17-31-5)29-24(4)34(21-18-32-29)28(26-11-9-22(2)10-12-26)23(3)25-13-15-27(30)16-14-25/h7-11,13-16,18,21,26,31H,4,6,12,17,19-20H2,1-3,5H3/b8-7+,28-23+
InChIKeySAHIEIUIPPQOKV-DXCLIULLSA-N
MW460.64 g/mol
LogP6.27
Rot. Bonds9

About N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine

N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine (PubChem CID 139506575) has the molecular formula C29H37FN4 and a molecular weight of 460.64 g/mol. Its IUPAC name is N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine
PubChem CID139506575
Molecular FormulaC29H37FN4
Molecular Weight460.64 g/mol
Exact Mass460.30
IUPAC NameN'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine
SMILESC=C1C(N(C/C=C/CC)CCNC)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1
InChIInChI=1S/C29H37FN4/c1-6-7-8-19-33(20-17-31-5)29-24(4)34(21-18-32-29)28(26-11-9-22(2)10-12-26)23(3)25-13-15-27(30)16-14-25/h7-11,13-16,18,21,26,31H,4,6,12,17,19-20H2,1-3,5H3/b8-7+,28-23+
InChIKeySAHIEIUIPPQOKV-DXCLIULLSA-N
XLogP6.27
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine?
The IUPAC name of N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine (CID 139506575) is N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine?
The canonical SMILES for N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine is C=C1C(N(C/C=C/CC)CCNC)=NC=CN1/C(=C(\C)c1ccc(F)cc1)C1C=CC(C)=CC1.
What is the InChIKey of N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine?
The InChIKey is SAHIEIUIPPQOKV-DXCLIULLSA-N. The full InChI is InChI=1S/C29H37FN4/c1-6-7-8-19-33(20-17-31-5)29-24(4)34(21-18-32-29)28(26-11-9-22(2)10-12-26)23(3)25-13-15-27(30)16-14-25/h7-11,13-16,18,21,26,31H,4,6,12,17,19-20H2,1-3,5H3/b8-7+,28-23+.
What are the key properties of N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine?
N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine has a molecular weight of 460.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(E)-2-(4-fluorophenyl)-1-(4-methylcyclohexa-2,4-dien-1-yl)prop-1-enyl]-3-methylidenepyrazin-2-yl]-N-methyl-N'-[(E)-pent-2-enyl]ethane-1,2-diamine is sourced from PubChem (CID 139506575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).