2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C22H26ClN5O3 — CID 53104305

IUPAC2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C
InChIInChI=1S/C22H26ClN5O3/c1-13(2)24-21(29)14-6-8-18-16(10-14)25-20(28(18)4)12-27(3)22(30)26-17-11-15(23)7-9-19(17)31-5/h6-11,13H,12H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyIMEDINHKGAOUKA-UHFFFAOYSA-N
MW443.94 g/mol
LogP4.04
Rot. Bonds6

About 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 53104305) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID53104305
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C
InChIInChI=1S/C22H26ClN5O3/c1-13(2)24-21(29)14-6-8-18-16(10-14)25-20(28(18)4)12-27(3)22(30)26-17-11-15(23)7-9-19(17)31-5/h6-11,13H,12H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyIMEDINHKGAOUKA-UHFFFAOYSA-N
XLogP4.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 53104305) is 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is COc1ccc(Cl)cc1NC(=O)N(C)Cc1nc2cc(C(=O)NC(C)C)ccc2n1C.
What is the InChIKey of 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is IMEDINHKGAOUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-13(2)24-21(29)14-6-8-18-16(10-14)25-20(28(18)4)12-27(3)22(30)26-17-11-15(23)7-9-19(17)31-5/h6-11,13H,12H2,1-5H3,(H,24,29)(H,26,30).
What are the key properties of 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 443.94 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chloro-2-methoxyphenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53104305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).