N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide

C18H25ClN2O5 — CID 108960159

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
SMILESCOc1cc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)c(OC)cc1Cl
InChIInChI=1S/C18H25ClN2O5/c1-18(2,16(22)20-10-11-6-5-7-26-11)17(23)21-13-9-14(24-3)12(19)8-15(13)25-4/h8-9,11H,5-7,10H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyAAAKUHWBAVGPJY-UHFFFAOYSA-N
MW384.86 g/mol
LogP2.62
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide

N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide (PubChem CID 108960159) has the molecular formula C18H25ClN2O5 and a molecular weight of 384.86 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
PubChem CID108960159
Molecular FormulaC18H25ClN2O5
Molecular Weight384.86 g/mol
Exact Mass384.15
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
SMILESCOc1cc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)c(OC)cc1Cl
InChIInChI=1S/C18H25ClN2O5/c1-18(2,16(22)20-10-11-6-5-7-26-11)17(23)21-13-9-14(24-3)12(19)8-15(13)25-4/h8-9,11H,5-7,10H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyAAAKUHWBAVGPJY-UHFFFAOYSA-N
XLogP2.62
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
methyl 4-[[2,2-dimethyl-3-oxo-3-(oxolan-2-ylmethylamino)propanoyl]amino]benzoate
CID 108960123
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
N-tert-butyl-N'-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethylpropanediamide
CID 108966057
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105519
4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2968373
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108960081
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958901
N-(2,6-diethylphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960084
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960126
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
N-(4-chloro-2-methoxy-5-methylphenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963914

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide (CID 108960159) is N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide is COc1cc(NC(=O)C(C)(C)C(=O)NCC2CCCO2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide?
The InChIKey is AAAKUHWBAVGPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5/c1-18(2,16(22)20-10-11-6-5-7-26-11)17(23)21-13-9-14(24-3)12(19)8-15(13)25-4/h8-9,11H,5-7,10H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide has a molecular weight of 384.86 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide is sourced from PubChem (CID 108960159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).