methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate

C18H20ClN3O3 — CID 90640656

IUPACmethyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc(C)[nH]c2C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-10-20-14-8-5-12(9-15(14)21-10)17(23)22-16(18(24)25-2)11-3-6-13(19)7-4-11/h3-4,6-7,12,16H,5,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySFVKTCCPWUTCNT-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.51
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate

methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate (PubChem CID 90640656) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
PubChem CID90640656
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate
SMILESCOC(=O)C(NC(=O)C1CCc2nc(C)[nH]c2C1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClN3O3/c1-10-20-14-8-5-12(9-15(14)21-10)17(23)22-16(18(24)25-2)11-3-6-13(19)7-4-11/h3-4,6-7,12,16H,5,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeySFVKTCCPWUTCNT-UHFFFAOYSA-N
XLogP2.51
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate (CID 90640656) is methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate is COC(=O)C(NC(=O)C1CCc2nc(C)[nH]c2C1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate?
The InChIKey is SFVKTCCPWUTCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-10-20-14-8-5-12(9-15(14)21-10)17(23)22-16(18(24)25-2)11-3-6-13(19)7-4-11/h3-4,6-7,12,16H,5,8-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate?
methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate has a molecular weight of 361.83 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[(2-methyl-4,5,6,7-tetrahydro-3H-benzimidazole-5-carbonyl)amino]acetate is sourced from PubChem (CID 90640656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).