ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate

C25H24N4O3 — CID 44530840

IUPACethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1
InChIInChI=1S/C25H24N4O3/c1-3-32-25(31)26-15-22(30)27-20-11-6-9-18(14-20)17-8-5-10-19(13-17)24-28-21-12-4-7-16(2)23(21)29-24/h4-14H,3,15H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyWEKKCRQIALHBDH-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.89
Rot. Bonds6

About ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate

ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate (PubChem CID 44530840) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate
PubChem CID44530840
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Nameethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate
SMILESCCOC(=O)NCC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1
InChIInChI=1S/C25H24N4O3/c1-3-32-25(31)26-15-22(30)27-20-11-6-9-18(14-20)17-8-5-10-19(13-17)24-28-21-12-4-7-16(2)23(21)29-24/h4-14H,3,15H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyWEKKCRQIALHBDH-UHFFFAOYSA-N
XLogP4.89
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate (CID 44530840) is ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate is CCOC(=O)NCC(=O)Nc1cccc(-c2cccc(-c3nc4c(C)cccc4[nH]3)c2)c1.
What is the InChIKey of ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is WEKKCRQIALHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-3-32-25(31)26-15-22(30)27-20-11-6-9-18(14-20)17-8-5-10-19(13-17)24-28-21-12-4-7-16(2)23(21)29-24/h4-14H,3,15H2,1-2H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate?
ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 44530840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).