2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one

C34H40N4O4 — CID 59262565

IUPAC2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCCCCC1(c2cccc(-c3cccc(OC)c3)c2)N=C(N)N(CC2CCN(C(=O)COc3ccccc3)CC2)C1=O
InChIInChI=1S/C34H40N4O4/c1-3-4-18-34(28-12-8-10-26(21-28)27-11-9-15-30(22-27)41-2)32(40)38(33(35)36-34)23-25-16-19-37(20-17-25)31(39)24-42-29-13-6-5-7-14-29/h5-15,21-22,25H,3-4,16-20,23-24H2,1-2H3,(H2,35,36)
InChIKeyTYIBVLKERRVVLM-UHFFFAOYSA-N
MW568.72 g/mol
LogP5.22
Rot. Bonds11

About 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one

2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 59262565) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
PubChem CID59262565
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one
SMILESCCCCC1(c2cccc(-c3cccc(OC)c3)c2)N=C(N)N(CC2CCN(C(=O)COc3ccccc3)CC2)C1=O
InChIInChI=1S/C34H40N4O4/c1-3-4-18-34(28-12-8-10-26(21-28)27-11-9-15-30(22-27)41-2)32(40)38(33(35)36-34)23-25-16-19-37(20-17-25)31(39)24-42-29-13-6-5-7-14-29/h5-15,21-22,25H,3-4,16-20,23-24H2,1-2H3,(H2,35,36)
InChIKeyTYIBVLKERRVVLM-UHFFFAOYSA-N
XLogP5.22
TPSA97.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one (CID 59262565) is 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one is CCCCC1(c2cccc(-c3cccc(OC)c3)c2)N=C(N)N(CC2CCN(C(=O)COc3ccccc3)CC2)C1=O.
What is the InChIKey of 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one?
The InChIKey is TYIBVLKERRVVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-3-4-18-34(28-12-8-10-26(21-28)27-11-9-15-30(22-27)41-2)32(40)38(33(35)36-34)23-25-16-19-37(20-17-25)31(39)24-42-29-13-6-5-7-14-29/h5-15,21-22,25H,3-4,16-20,23-24H2,1-2H3,(H2,35,36).
What are the key properties of 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one?
2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 568.72 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-5-[3-(3-methoxyphenyl)phenyl]-3-[[1-(2-phenoxyacetyl)piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 59262565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).