N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine

C32H37Cl2N3 — CID 69326705

IUPACN-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C32H37Cl2N3/c1-3-5-13-22-37-30(24-36(21-6-4-2)23-27-28(33)19-14-20-29(27)34)31(25-15-9-7-10-16-25)35-32(37)26-17-11-8-12-18-26/h7-12,14-20H,3-6,13,21-24H2,1-2H3
InChIKeyYIFBCCRQUORVGT-UHFFFAOYSA-N
MW534.58 g/mol
LogP9.52
Rot. Bonds13

About N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine

N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (PubChem CID 69326705) has the molecular formula C32H37Cl2N3 and a molecular weight of 534.58 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
PubChem CID69326705
Molecular FormulaC32H37Cl2N3
Molecular Weight534.58 g/mol
Exact Mass533.24
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
SMILESCCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C32H37Cl2N3/c1-3-5-13-22-37-30(24-36(21-6-4-2)23-27-28(33)19-14-20-29(27)34)31(25-15-9-7-10-16-25)35-32(37)26-17-11-8-12-18-26/h7-12,14-20H,3-6,13,21-24H2,1-2H3
InChIKeyYIFBCCRQUORVGT-UHFFFAOYSA-N
XLogP9.52
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine (CID 69326705) is N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is CCCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1CN(CCCC)Cc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
The InChIKey is YIFBCCRQUORVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3/c1-3-5-13-22-37-30(24-36(21-6-4-2)23-27-28(33)19-14-20-29(27)34)31(25-15-9-7-10-16-25)35-32(37)26-17-11-8-12-18-26/h7-12,14-20H,3-6,13,21-24H2,1-2H3.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine?
N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine has a molecular weight of 534.58 g/mol, XLogP of 9.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine is sourced from PubChem (CID 69326705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).