N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

C20H22ClN5O3 — CID 11373388

IUPACN-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCOc1cc(C)c(Cl)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIInChI=1S/C20H22ClN5O3/c1-11-8-18(29-3)17(10-14(11)21)26-20(28)22-7-6-13-4-5-15-16(9-13)25-19(24-15)23-12(2)27/h4-5,8-10H,6-7H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyWCJPFQNQMCJLJC-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.86
Rot. Bonds6

About N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide

N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (PubChem CID 11373388) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
PubChem CID11373388
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC NameN-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide
SMILESCOc1cc(C)c(Cl)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1
InChIInChI=1S/C20H22ClN5O3/c1-11-8-18(29-3)17(10-14(11)21)26-20(28)22-7-6-13-4-5-15-16(9-13)25-19(24-15)23-12(2)27/h4-5,8-10H,6-7H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27)
InChIKeyWCJPFQNQMCJLJC-UHFFFAOYSA-N
XLogP3.86
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide (CID 11373388) is N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is COc1cc(C)c(Cl)cc1NC(=O)NCCc1ccc2nc(NC(C)=O)[nH]c2c1.
What is the InChIKey of N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
The InChIKey is WCJPFQNQMCJLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-11-8-18(29-3)17(10-14(11)21)26-20(28)22-7-6-13-4-5-15-16(9-13)25-19(24-15)23-12(2)27/h4-5,8-10H,6-7H2,1-3H3,(H2,22,26,28)(H2,23,24,25,27).
What are the key properties of N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide?
N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide has a molecular weight of 415.88 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(5-chloro-2-methoxy-4-methylphenyl)carbamoylamino]ethyl]-1H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 11373388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).