5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

C28H35ClN6O3 — CID 166631532

IUPAC5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)cc3Cl)n2C)ccc1C(=O)N1CCN(CCNC)CC1
InChIInChI=1S/C28H35ClN6O3/c1-5-19-16-20(6-8-22(19)28(37)35-14-12-34(13-15-35)11-10-30-2)32-27(36)26-31-18-25(33(26)3)23-9-7-21(38-4)17-24(23)29/h6-9,16-18,30H,5,10-15H2,1-4H3,(H,32,36)
InChIKeyILHIVAVUBAAIBX-UHFFFAOYSA-N
MW539.08 g/mol
LogP3.54
Rot. Bonds9

About 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide

5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166631532) has the molecular formula C28H35ClN6O3 and a molecular weight of 539.08 g/mol. Its IUPAC name is 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
PubChem CID166631532
Molecular FormulaC28H35ClN6O3
Molecular Weight539.08 g/mol
Exact Mass538.25
IUPAC Name5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
SMILESCCc1cc(NC(=O)c2ncc(-c3ccc(OC)cc3Cl)n2C)ccc1C(=O)N1CCN(CCNC)CC1
InChIInChI=1S/C28H35ClN6O3/c1-5-19-16-20(6-8-22(19)28(37)35-14-12-34(13-15-35)11-10-30-2)32-27(36)26-31-18-25(33(26)3)23-9-7-21(38-4)17-24(23)29/h6-9,16-18,30H,5,10-15H2,1-4H3,(H,32,36)
InChIKeyILHIVAVUBAAIBX-UHFFFAOYSA-N
XLogP3.54
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.08
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide (CID 166631532) is 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is CCc1cc(NC(=O)c2ncc(-c3ccc(OC)cc3Cl)n2C)ccc1C(=O)N1CCN(CCNC)CC1.
What is the InChIKey of 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
The InChIKey is ILHIVAVUBAAIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O3/c1-5-19-16-20(6-8-22(19)28(37)35-14-12-34(13-15-35)11-10-30-2)32-27(36)26-31-18-25(33(26)3)23-9-7-21(38-4)17-24(23)29/h6-9,16-18,30H,5,10-15H2,1-4H3,(H,32,36).
What are the key properties of 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide?
5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methoxyphenyl)-N-[3-ethyl-4-[4-[2-(methylamino)ethyl]piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166631532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).