1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine

C31H47FN4 — CID 134270485

IUPAC1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine
SMILESCCCC(C1=NCC(C2=CC=C(C3=CC(/C=C\NC(CC)NC)=C(C)CC3)CC2F)N1)C1CCCC1
InChIInChI=1S/C31H47FN4/c1-5-9-26(22-10-7-8-11-22)31-35-20-29(36-31)27-15-14-25(19-28(27)32)24-13-12-21(3)23(18-24)16-17-34-30(6-2)33-4/h14-18,22,26,28-30,33-34H,5-13,19-20H2,1-4H3,(H,35,36)/b17-16-
InChIKeyYGYSKVXQAIIETI-MSUUIHNZSA-N
MW494.74 g/mol
LogP6.65
Rot. Bonds11

About 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine

1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine (PubChem CID 134270485) has the molecular formula C31H47FN4 and a molecular weight of 494.74 g/mol. Its IUPAC name is 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine
PubChem CID134270485
Molecular FormulaC31H47FN4
Molecular Weight494.74 g/mol
Exact Mass494.38
IUPAC Name1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine
SMILESCCCC(C1=NCC(C2=CC=C(C3=CC(/C=C\NC(CC)NC)=C(C)CC3)CC2F)N1)C1CCCC1
InChIInChI=1S/C31H47FN4/c1-5-9-26(22-10-7-8-11-22)31-35-20-29(36-31)27-15-14-25(19-28(27)32)24-13-12-21(3)23(18-24)16-17-34-30(6-2)33-4/h14-18,22,26,28-30,33-34H,5-13,19-20H2,1-4H3,(H,35,36)/b17-16-
InChIKeyYGYSKVXQAIIETI-MSUUIHNZSA-N
XLogP6.65
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.74
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine?
The IUPAC name of 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine (CID 134270485) is 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine.
What is the SMILES notation for 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine?
The canonical SMILES for 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine is CCCC(C1=NCC(C2=CC=C(C3=CC(/C=C\NC(CC)NC)=C(C)CC3)CC2F)N1)C1CCCC1.
What is the InChIKey of 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine?
The InChIKey is YGYSKVXQAIIETI-MSUUIHNZSA-N. The full InChI is InChI=1S/C31H47FN4/c1-5-9-26(22-10-7-8-11-22)31-35-20-29(36-31)27-15-14-25(19-28(27)32)24-13-12-21(3)23(18-24)16-17-34-30(6-2)33-4/h14-18,22,26,28-30,33-34H,5-13,19-20H2,1-4H3,(H,35,36)/b17-16-.
What are the key properties of 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine?
1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine has a molecular weight of 494.74 g/mol, XLogP of 6.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(Z)-2-[5-[4-[2-(1-cyclopentylbutyl)-4,5-dihydro-1H-imidazol-5-yl]-5-fluorocyclohexa-1,3-dien-1-yl]-2-methylcyclohexa-1,5-dien-1-yl]ethenyl]-1-N-methylpropane-1,1-diamine is sourced from PubChem (CID 134270485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).