2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide

C21H29Cl2N5O2 — CID 166793371

IUPAC2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCN(C(=O)c1c(Cl)nc(CNc2cc(C(C)(C)C)c(Cl)cc2O)n1C)[C@H]1CCNC1
InChIInChI=1S/C21H29Cl2N5O2/c1-21(2,3)13-8-15(16(29)9-14(13)22)25-11-17-26-19(23)18(28(17)5)20(30)27(4)12-6-7-24-10-12/h8-9,12,24-25,29H,6-7,10-11H2,1-5H3/t12-/m0/s1
InChIKeyXWTKESVQAGEBIG-LBPRGKRZSA-N
MW454.40 g/mol
LogP3.78
Rot. Bonds5

About 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide

2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide (PubChem CID 166793371) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide
PubChem CID166793371
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC Name2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide
SMILESCN(C(=O)c1c(Cl)nc(CNc2cc(C(C)(C)C)c(Cl)cc2O)n1C)[C@H]1CCNC1
InChIInChI=1S/C21H29Cl2N5O2/c1-21(2,3)13-8-15(16(29)9-14(13)22)25-11-17-26-19(23)18(28(17)5)20(30)27(4)12-6-7-24-10-12/h8-9,12,24-25,29H,6-7,10-11H2,1-5H3/t12-/m0/s1
InChIKeyXWTKESVQAGEBIG-LBPRGKRZSA-N
XLogP3.78
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The IUPAC name of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide (CID 166793371) is 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide is CN(C(=O)c1c(Cl)nc(CNc2cc(C(C)(C)C)c(Cl)cc2O)n1C)[C@H]1CCNC1.
What is the InChIKey of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide?
The InChIKey is XWTKESVQAGEBIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H29Cl2N5O2/c1-21(2,3)13-8-15(16(29)9-14(13)22)25-11-17-26-19(23)18(28(17)5)20(30)27(4)12-6-7-24-10-12/h8-9,12,24-25,29H,6-7,10-11H2,1-5H3/t12-/m0/s1.
What are the key properties of 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide?
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide has a molecular weight of 454.40 g/mol, XLogP of 3.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 166793371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).