3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide

C30H33ClN4O2 — CID 59386902

IUPAC3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccc(Cl)c4)c3)N=C2N)c1
InChIInChI=1S/C30H33ClN4O2/c1-4-15-34(16-5-2)27(36)24-12-6-9-21(17-24)20-35-28(37)30(3,33-29(35)32)25-13-7-10-22(18-25)23-11-8-14-26(31)19-23/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,32,33)
InChIKeyCITPBUONCUPKIA-UHFFFAOYSA-N
MW517.07 g/mol
LogP5.84
Rot. Bonds9

About 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide

3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide (PubChem CID 59386902) has the molecular formula C30H33ClN4O2 and a molecular weight of 517.07 g/mol. Its IUPAC name is 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide
PubChem CID59386902
Molecular FormulaC30H33ClN4O2
Molecular Weight517.07 g/mol
Exact Mass516.23
IUPAC Name3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccc(Cl)c4)c3)N=C2N)c1
InChIInChI=1S/C30H33ClN4O2/c1-4-15-34(16-5-2)27(36)24-12-6-9-21(17-24)20-35-28(37)30(3,33-29(35)32)25-13-7-10-22(18-25)23-11-8-14-26(31)19-23/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,32,33)
InChIKeyCITPBUONCUPKIA-UHFFFAOYSA-N
XLogP5.84
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide?
The IUPAC name of 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide (CID 59386902) is 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide.
What is the SMILES notation for 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide?
The canonical SMILES for 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cccc(CN2C(=O)C(C)(c3cccc(-c4cccc(Cl)c4)c3)N=C2N)c1.
What is the InChIKey of 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide?
The InChIKey is CITPBUONCUPKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O2/c1-4-15-34(16-5-2)27(36)24-12-6-9-21(17-24)20-35-28(37)30(3,33-29(35)32)25-13-7-10-22(18-25)23-11-8-14-26(31)19-23/h6-14,17-19H,4-5,15-16,20H2,1-3H3,(H2,32,33).
What are the key properties of 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide?
3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide has a molecular weight of 517.07 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-[3-(3-chlorophenyl)phenyl]-4-methyl-5-oxoimidazol-1-yl]methyl]-N,N-dipropylbenzamide is sourced from PubChem (CID 59386902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).