N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide

C47H42Br2N6O4 — CID 87966796

IUPACN-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)cc1Br.CCOc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C24H22BrN3O2.C23H20BrN3O2/c1-4-30-21-12-8-17(13-19(21)25)24(29)26-18-9-6-16(7-10-18)23-27-20-11-5-14(2)15(3)22(20)28-23;1-2-29-21-12-9-16(14-18(21)24)23(28)25-17-10-7-15(8-11-17)13-22-26-19-5-3-4-6-20(19)27-22/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28);3-12,14H,2,13H2,1H3,(H,25,28)(H,26,27)
InChIKeySRYZACLUSHCDND-UHFFFAOYSA-N
MW914.70 g/mol
LogP11.83
Rot. Bonds11

About N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide

N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide (PubChem CID 87966796) has the molecular formula C47H42Br2N6O4 and a molecular weight of 914.70 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide
PubChem CID87966796
Molecular FormulaC47H42Br2N6O4
Molecular Weight914.70 g/mol
Exact Mass912.16
IUPAC NameN-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)cc1Br.CCOc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1Br
InChIInChI=1S/C24H22BrN3O2.C23H20BrN3O2/c1-4-30-21-12-8-17(13-19(21)25)24(29)26-18-9-6-16(7-10-18)23-27-20-11-5-14(2)15(3)22(20)28-23;1-2-29-21-12-9-16(14-18(21)24)23(28)25-17-10-7-15(8-11-17)13-22-26-19-5-3-4-6-20(19)27-22/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28);3-12,14H,2,13H2,1H3,(H,25,28)(H,26,27)
InChIKeySRYZACLUSHCDND-UHFFFAOYSA-N
XLogP11.83
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.70
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide?
The IUPAC name of N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide (CID 87966796) is N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide?
The canonical SMILES for N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(-c3nc4c(C)c(C)ccc4[nH]3)cc2)cc1Br.CCOc1ccc(C(=O)Nc2ccc(Cc3nc4ccccc4[nH]3)cc2)cc1Br.
What is the InChIKey of N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide?
The InChIKey is SRYZACLUSHCDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O2.C23H20BrN3O2/c1-4-30-21-12-8-17(13-19(21)25)24(29)26-18-9-6-16(7-10-18)23-27-20-11-5-14(2)15(3)22(20)28-23;1-2-29-21-12-9-16(14-18(21)24)23(28)25-17-10-7-15(8-11-17)13-22-26-19-5-3-4-6-20(19)27-22/h5-13H,4H2,1-3H3,(H,26,29)(H,27,28);3-12,14H,2,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide?
N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide has a molecular weight of 914.70 g/mol, XLogP of 11.83, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-ylmethyl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(4,5-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-ethoxybenzamide is sourced from PubChem (CID 87966796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).