ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate

C33H38ClN3O6 — CID 70135430

IUPACethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1Cn1c(CN(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc2ccccc21
InChIInChI=1S/C33H38ClN3O6/c1-6-42-30(38)21-43-27-14-10-7-11-23(27)19-37-26-13-9-8-12-25(26)35-29(37)20-36(18-17-22(2)3)33(39)24-15-16-28(40-4)32(41-5)31(24)34/h7-16,22H,6,17-21H2,1-5H3
InChIKeyYIXMGNBWKRBKKJ-UHFFFAOYSA-N
MW608.13 g/mol
LogP6.39
Rot. Bonds14

About ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate

ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate (PubChem CID 70135430) has the molecular formula C33H38ClN3O6 and a molecular weight of 608.13 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
PubChem CID70135430
Molecular FormulaC33H38ClN3O6
Molecular Weight608.13 g/mol
Exact Mass607.24
IUPAC Nameethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccccc1Cn1c(CN(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc2ccccc21
InChIInChI=1S/C33H38ClN3O6/c1-6-42-30(38)21-43-27-14-10-7-11-23(27)19-37-26-13-9-8-12-25(26)35-29(37)20-36(18-17-22(2)3)33(39)24-15-16-28(40-4)32(41-5)31(24)34/h7-16,22H,6,17-21H2,1-5H3
InChIKeyYIXMGNBWKRBKKJ-UHFFFAOYSA-N
XLogP6.39
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.13
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
CID 18684969
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
N-[[1-[(5-bromo-2-hydroxyphenyl)methyl]-4,5-dimethylimidazol-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 23555795
N-[(1-butylbenzimidazol-2-yl)methyl]-5-chloro-2-methoxy-N-(3-methylbutyl)benzamide
CID 18733389
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366
N-(2-chloro-3,4-dimethoxyphenyl)-N-[[1-[(2-methoxy-3-nitrophenyl)methyl]benzimidazol-2-yl]methyl]-4-methylpentanamide
CID 54162331
N-[[1-[(2-methoxyphenyl)methyl]benzimidazol-2-yl]methyl]propanamide
CID 17006062

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate (CID 70135430) is ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate is CCOC(=O)COc1ccccc1Cn1c(CN(CCC(C)C)C(=O)c2ccc(OC)c(OC)c2Cl)nc2ccccc21.
What is the InChIKey of ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate?
The InChIKey is YIXMGNBWKRBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O6/c1-6-42-30(38)21-43-27-14-10-7-11-23(27)19-37-26-13-9-8-12-25(26)35-29(37)20-36(18-17-22(2)3)33(39)24-15-16-28(40-4)32(41-5)31(24)34/h7-16,22H,6,17-21H2,1-5H3.
What are the key properties of ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate?
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate has a molecular weight of 608.13 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate is sourced from PubChem (CID 70135430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).