3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide

C23H27ClN4O4 — CID 129112811

IUPAC3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide
SMILESCNc1nc(Oc2cccc(C)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCOCCO
InChIInChI=1S/C23H27ClN4O4/c1-16-4-3-5-19(14-16)32-23-27-21(25-2)20(22(30)26-10-12-31-13-11-29)28(23)15-17-6-8-18(24)9-7-17/h3-9,14,25,29H,10-13,15H2,1-2H3,(H,26,30)
InChIKeyDQNLSYRCKJRWOP-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.47
Rot. Bonds11

About 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide

3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide (PubChem CID 129112811) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide
PubChem CID129112811
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide
SMILESCNc1nc(Oc2cccc(C)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCOCCO
InChIInChI=1S/C23H27ClN4O4/c1-16-4-3-5-19(14-16)32-23-27-21(25-2)20(22(30)26-10-12-31-13-11-29)28(23)15-17-6-8-18(24)9-7-17/h3-9,14,25,29H,10-13,15H2,1-2H3,(H,26,30)
InChIKeyDQNLSYRCKJRWOP-UHFFFAOYSA-N
XLogP3.47
TPSA97.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide (CID 129112811) is 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide is CNc1nc(Oc2cccc(C)c2)n(Cc2ccc(Cl)cc2)c1C(=O)NCCOCCO.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide?
The InChIKey is DQNLSYRCKJRWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c1-16-4-3-5-19(14-16)32-23-27-21(25-2)20(22(30)26-10-12-31-13-11-29)28(23)15-17-6-8-18(24)9-7-17/h3-9,14,25,29H,10-13,15H2,1-2H3,(H,26,30).
What are the key properties of 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide?
3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.47, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-5-(methylamino)-2-(3-methylphenoxy)imidazole-4-carboxamide is sourced from PubChem (CID 129112811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).