methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate

C33H40N4O2 — CID 69326649

IUPACmethyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate
SMILESCCCCC(NCc1ccc(C(=O)OC)c(N)c1)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H40N4O2/c1-4-6-18-29(35-23-24-19-20-27(28(34)22-24)33(38)39-3)31-30(25-14-10-8-11-15-25)36-32(37(31)21-7-5-2)26-16-12-9-13-17-26/h8-17,19-20,22,29,35H,4-7,18,21,23,34H2,1-3H3
InChIKeyBJIGFLZZJVALSO-UHFFFAOYSA-N
MW524.71 g/mol
LogP7.41
Rot. Bonds13

About methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate

methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate (PubChem CID 69326649) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate
PubChem CID69326649
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Namemethyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate
SMILESCCCCC(NCc1ccc(C(=O)OC)c(N)c1)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC
InChIInChI=1S/C33H40N4O2/c1-4-6-18-29(35-23-24-19-20-27(28(34)22-24)33(38)39-3)31-30(25-14-10-8-11-15-25)36-32(37(31)21-7-5-2)26-16-12-9-13-17-26/h8-17,19-20,22,29,35H,4-7,18,21,23,34H2,1-3H3
InChIKeyBJIGFLZZJVALSO-UHFFFAOYSA-N
XLogP7.41
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate?
The IUPAC name of methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate (CID 69326649) is methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate is CCCCC(NCc1ccc(C(=O)OC)c(N)c1)c1c(-c2ccccc2)nc(-c2ccccc2)n1CCCC.
What is the InChIKey of methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate?
The InChIKey is BJIGFLZZJVALSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-4-6-18-29(35-23-24-19-20-27(28(34)22-24)33(38)39-3)31-30(25-14-10-8-11-15-25)36-32(37(31)21-7-5-2)26-16-12-9-13-17-26/h8-17,19-20,22,29,35H,4-7,18,21,23,34H2,1-3H3.
What are the key properties of methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate?
methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate has a molecular weight of 524.71 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[[1-(3-butyl-2,5-diphenylimidazol-4-yl)pentylamino]methyl]benzoate is sourced from PubChem (CID 69326649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).