(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate

C19H20Cl2N2O4 — CID 40599815

IUPAC(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
SMILESCc1cc(C)cc(COC(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O4/c1-11-6-12(2)8-14(7-11)10-26-19(25)23-22-18(24)13(3)27-17-5-4-15(20)9-16(17)21/h4-9,13H,10H2,1-3H3,(H,22,24)(H,23,25)/t13-/m1/s1
InChIKeyAMOWVUABTKFYRS-CYBMUJFWSA-N
MW411.29 g/mol
LogP4.34
Rot. Bonds5

About (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate

(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate (PubChem CID 40599815) has the molecular formula C19H20Cl2N2O4 and a molecular weight of 411.29 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
PubChem CID40599815
Molecular FormulaC19H20Cl2N2O4
Molecular Weight411.29 g/mol
Exact Mass410.08
IUPAC Name(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
SMILESCc1cc(C)cc(COC(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H20Cl2N2O4/c1-11-6-12(2)8-14(7-11)10-26-19(25)23-22-18(24)13(3)27-17-5-4-15(20)9-16(17)21/h4-9,13H,10H2,1-3H3,(H,22,24)(H,23,25)/t13-/m1/s1
InChIKeyAMOWVUABTKFYRS-CYBMUJFWSA-N
XLogP4.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
2-[2-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinyl]-N-(4-methylphenyl)-2-oxoacetamide
CID 7386268
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
(2S)-2-(2,4-dichlorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 7046351
2-(2,4-dichlorophenoxy)-N'-[2-(2,4-dichlorophenoxy)acetyl]propanehydrazide
CID 3120230
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
(2R)-2-(2,4-dichlorophenoxy)-N'-[2-(4-methylphenoxy)acetyl]propanehydrazide
CID 7728372
(4-chlorophenyl)methyl N-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]carbamate
CID 40600726
(2R)-2-(2,4-dichlorophenoxy)-N-ethoxypropanamide
CID 30690113
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-pentan-2-yl]propanamide
CID 2169643
2-(2,4-dichlorophenoxy)-N'-(2,2,2-trifluoroacetyl)propanehydrazide
CID 3349726

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The IUPAC name of (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate (CID 40599815) is (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The canonical SMILES for (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate is Cc1cc(C)cc(COC(=O)NNC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
The InChIKey is AMOWVUABTKFYRS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20Cl2N2O4/c1-11-6-12(2)8-14(7-11)10-26-19(25)23-22-18(24)13(3)27-17-5-4-15(20)9-16(17)21/h4-9,13H,10H2,1-3H3,(H,22,24)(H,23,25)/t13-/m1/s1.
What are the key properties of (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate?
(3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate has a molecular weight of 411.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl N-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate is sourced from PubChem (CID 40599815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).