2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C28H33ClN4O3 — CID 70249366

IUPAC2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(Cc3ccccc3C#N)c(C)n2C)c(Cl)c1OC
InChIInChI=1S/C28H33ClN4O3/c1-18(2)13-14-33(28(34)22-11-12-24(35-5)27(36-6)26(22)29)17-25-31-23(19(3)32(25)4)15-20-9-7-8-10-21(20)16-30/h7-12,18H,13-15,17H2,1-6H3
InChIKeyAVUIEDQZNVPUNL-UHFFFAOYSA-N
MW509.05 g/mol
LogP5.55
Rot. Bonds10

About 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 70249366) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID70249366
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(Cc3ccccc3C#N)c(C)n2C)c(Cl)c1OC
InChIInChI=1S/C28H33ClN4O3/c1-18(2)13-14-33(28(34)22-11-12-24(35-5)27(36-6)26(22)29)17-25-31-23(19(3)32(25)4)15-20-9-7-8-10-21(20)16-30/h7-12,18H,13-15,17H2,1-6H3
InChIKeyAVUIEDQZNVPUNL-UHFFFAOYSA-N
XLogP5.55
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
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
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70114780
2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
[3-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenyl] methanesulfonate
CID 18684969
N-[[3-[(5-bromo-2-methoxyphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-4-methoxy-N-(3-methylbutyl)-3-propoxybenzamide;3-methyl-1-propoxybutane
CID 142176506
2-chloro-N-[(4,5-dichloro-1-methylimidazol-2-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 23555787

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 70249366) is 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc(Cc3ccccc3C#N)c(C)n2C)c(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is AVUIEDQZNVPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-18(2)13-14-33(28(34)22-11-12-24(35-5)27(36-6)26(22)29)17-25-31-23(19(3)32(25)4)15-20-9-7-8-10-21(20)16-30/h7-12,18H,13-15,17H2,1-6H3.
What are the key properties of 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 509.05 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 70249366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).