3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide

C21H26ClN3O4 — CID 55521138

IUPAC3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
SMILESCNC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H26ClN3O4/c1-13(2)9-10-29-19-17(22)11-14(12-18(19)28-4)20(26)24-15-5-7-16(8-6-15)25-21(27)23-3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H2,23,25,27)
InChIKeyITBKURFVVGTHDQ-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.78
Rot. Bonds8

About 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide

3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide (PubChem CID 55521138) has the molecular formula C21H26ClN3O4 and a molecular weight of 419.91 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
PubChem CID55521138
Molecular FormulaC21H26ClN3O4
Molecular Weight419.91 g/mol
Exact Mass419.16
IUPAC Name3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide
SMILESCNC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H26ClN3O4/c1-13(2)9-10-29-19-17(22)11-14(12-18(19)28-4)20(26)24-15-5-7-16(8-6-15)25-21(27)23-3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H2,23,25,27)
InChIKeyITBKURFVVGTHDQ-UHFFFAOYSA-N
XLogP4.78
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-methoxy-4-(3-methylbutoxy)benzamide
CID 60606249
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-(2-methylphenyl)benzamide
CID 27167034
3-chloro-5-methoxy-N-(2-methoxy-5-methylphenyl)-4-(3-methylbutoxy)benzamide
CID 26414165
N-(5-amino-2-methylphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 120568985
N-(2-amino-5-methoxyphenyl)-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide
CID 119421506
3-chloro-4,5-dimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679409
[2-(4-acetamidophenyl)-2-oxoethyl] 3-chloro-5-methoxy-4-(3-methylbutoxy)benzoate
CID 42487122
N-[(2S)-1-aminopropan-2-yl]-3-chloro-5-methoxy-4-(3-methylbutoxy)benzamide;hydrochloride
CID 120508088
4-butoxy-3-chloro-N-[4-(difluoromethoxy)phenyl]-5-methoxybenzamide
CID 18266478
3-[[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249590
4-butoxy-3-chloro-5-methoxy-N-(4-phenylphenyl)benzamide
CID 7969022
N-[4-(carbamoylamino)phenyl]-3-chloro-4-ethoxy-5-methoxybenzamide
CID 33150673

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide?
The IUPAC name of 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide (CID 55521138) is 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide.
What is the SMILES notation for 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide?
The canonical SMILES for 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide is CNC(=O)Nc1ccc(NC(=O)c2cc(Cl)c(OCCC(C)C)c(OC)c2)cc1.
What is the InChIKey of 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide?
The InChIKey is ITBKURFVVGTHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4/c1-13(2)9-10-29-19-17(22)11-14(12-18(19)28-4)20(26)24-15-5-7-16(8-6-15)25-21(27)23-3/h5-8,11-13H,9-10H2,1-4H3,(H,24,26)(H2,23,25,27).
What are the key properties of 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide?
3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide has a molecular weight of 419.91 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(3-methylbutoxy)-N-[4-(methylcarbamoylamino)phenyl]benzamide is sourced from PubChem (CID 55521138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).