N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide

C29H32N4O2 — CID 46103105

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cncn1-c1cccc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C29H32N4O2/c1-29(2,20-32(3)4)19-31-28(34)27-18-30-21-33(27)24-10-8-9-23(17-24)22-13-15-26(16-14-22)35-25-11-6-5-7-12-25/h5-18,21H,19-20H2,1-4H3,(H,31,34)
InChIKeyWHSUQZFNMWBANQ-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.65
Rot. Bonds9

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide (PubChem CID 46103105) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide
PubChem CID46103105
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cncn1-c1cccc(-c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C29H32N4O2/c1-29(2,20-32(3)4)19-31-28(34)27-18-30-21-33(27)24-10-8-9-23(17-24)22-13-15-26(16-14-22)35-25-11-6-5-7-12-25/h5-18,21H,19-20H2,1-4H3,(H,31,34)
InChIKeyWHSUQZFNMWBANQ-UHFFFAOYSA-N
XLogP5.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide (CID 46103105) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide is CN(C)CC(C)(C)CNC(=O)c1cncn1-c1cccc(-c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide?
The InChIKey is WHSUQZFNMWBANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-29(2,20-32(3)4)19-31-28(34)27-18-30-21-33(27)24-10-8-9-23(17-24)22-13-15-26(16-14-22)35-25-11-6-5-7-12-25/h5-18,21H,19-20H2,1-4H3,(H,31,34).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[3-(4-phenoxyphenyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 46103105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).