N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine

C31H40N6 — CID 23155511

IUPACN-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(/C=C/c2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C31H40N6/c1-4-20-36(21-5-2)22-28-12-8-26(9-13-28)6-7-27-10-14-29(15-11-27)23-37(24-30-32-16-17-33-30)25(3)31-34-18-19-35-31/h6-19,25H,4-5,20-24H2,1-3H3,(H,32,33)(H,34,35)/b7-6+
InChIKeyYAWRCNKSFSOXAU-VOTSOKGWSA-N
MW496.70 g/mol
LogP6.69
Rot. Bonds14

About N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine

N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine (PubChem CID 23155511) has the molecular formula C31H40N6 and a molecular weight of 496.70 g/mol. Its IUPAC name is N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
PubChem CID23155511
Molecular FormulaC31H40N6
Molecular Weight496.70 g/mol
Exact Mass496.33
IUPAC NameN-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
SMILESCCCN(CCC)Cc1ccc(/C=C/c2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C31H40N6/c1-4-20-36(21-5-2)22-28-12-8-26(9-13-28)6-7-27-10-14-29(15-11-27)23-37(24-30-32-16-17-33-30)25(3)31-34-18-19-35-31/h6-19,25H,4-5,20-24H2,1-3H3,(H,32,33)(H,34,35)/b7-6+
InChIKeyYAWRCNKSFSOXAU-VOTSOKGWSA-N
XLogP6.69
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The IUPAC name of N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine (CID 23155511) is N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine.
What is the SMILES notation for N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The canonical SMILES for N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine is CCCN(CCC)Cc1ccc(/C=C/c2ccc(CN(Cc3ncc[nH]3)C(C)c3ncc[nH]3)cc2)cc1.
What is the InChIKey of N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
The InChIKey is YAWRCNKSFSOXAU-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H40N6/c1-4-20-36(21-5-2)22-28-12-8-26(9-13-28)6-7-27-10-14-29(15-11-27)23-37(24-30-32-16-17-33-30)25(3)31-34-18-19-35-31/h6-19,25H,4-5,20-24H2,1-3H3,(H,32,33)(H,34,35)/b7-6+.
What are the key properties of N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine?
N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine has a molecular weight of 496.70 g/mol, XLogP of 6.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine is sourced from PubChem (CID 23155511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).