methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

C24H23N5O4 — CID 10160775

IUPACmethyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIInChI=1S/C24H23N5O4/c1-3-15-5-4-6-17(13-15)26-23(30)25-16-7-9-18(10-8-16)33-19-11-12-20-21(14-19)28-22(27-20)29-24(31)32-2/h4-14H,3H2,1-2H3,(H2,25,26,30)(H2,27,28,29,31)
InChIKeyIDBPJJQGJZOVMW-UHFFFAOYSA-N
MW445.48 g/mol
LogP5.74
Rot. Bonds6

About methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (PubChem CID 10160775) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
PubChem CID10160775
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namemethyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate
SMILESCCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIInChI=1S/C24H23N5O4/c1-3-15-5-4-6-17(13-15)26-23(30)25-16-7-9-18(10-8-16)33-19-11-12-20-21(14-19)28-22(27-20)29-24(31)32-2/h4-14H,3H2,1-2H3,(H2,25,26,30)(H2,27,28,29,31)
InChIKeyIDBPJJQGJZOVMW-UHFFFAOYSA-N
XLogP5.74
TPSA117.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate (CID 10160775) is methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1.
What is the InChIKey of methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is IDBPJJQGJZOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-3-15-5-4-6-17(13-15)26-23(30)25-16-7-9-18(10-8-16)33-19-11-12-20-21(14-19)28-22(27-20)29-24(31)32-2/h4-14H,3H2,1-2H3,(H2,25,26,30)(H2,27,28,29,31).
What are the key properties of methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 445.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[(3-ethylphenyl)carbamoylamino]phenoxy]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 10160775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).