N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide

C21H24ClNO4 — CID 27449051

IUPACN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c1OC
InChIInChI=1S/C21H24ClNO4/c1-25-18-5-3-4-17(19(18)26-2)20(24)23-14-21(10-12-27-13-11-21)15-6-8-16(22)9-7-15/h3-9H,10-14H2,1-2H3,(H,23,24)
InChIKeyJSGLUWRKUAGKKE-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.84
Rot. Bonds6

About N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide (PubChem CID 27449051) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide
PubChem CID27449051
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC NameN-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c1OC
InChIInChI=1S/C21H24ClNO4/c1-25-18-5-3-4-17(19(18)26-2)20(24)23-14-21(10-12-27-13-11-21)15-6-8-16(22)9-7-15/h3-9H,10-14H2,1-2H3,(H,23,24)
InChIKeyJSGLUWRKUAGKKE-UHFFFAOYSA-N
XLogP3.84
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449030
4-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 40617546
2-ethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448887
2-chloro-6-fluoro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448939
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-methylbenzimidazole-4-carboxamide
CID 138999106
N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
3-chloro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27449405
5-bromo-2-chloro-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]benzamide
CID 27449067
2,5-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 27448808
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 27449167
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethoxybenzamide
CID 115362436
2,4-dichloro-N-[(4-phenyloxan-4-yl)methyl]benzamide
CID 1082222

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide (CID 27449051) is N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c1OC.
What is the InChIKey of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide?
The InChIKey is JSGLUWRKUAGKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-25-18-5-3-4-17(19(18)26-2)20(24)23-14-21(10-12-27-13-11-21)15-6-8-16(22)9-7-15/h3-9H,10-14H2,1-2H3,(H,23,24).
What are the key properties of N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide?
N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide has a molecular weight of 389.88 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 27449051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).