N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide

C18H21ClN2O3 — CID 108961418

IUPACN-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
SMILESCc1cc(C)c(NC(=O)C(C)(C)C(=O)NCc2ccco2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-11-8-12(2)15(14(19)9-11)21-17(23)18(3,4)16(22)20-10-13-6-5-7-24-13/h5-9H,10H2,1-4H3,(H,20,22)(H,21,23)
InChIKeySKALTZIKGYATNS-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.83
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide

N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide (PubChem CID 108961418) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
PubChem CID108961418
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
SMILESCc1cc(C)c(NC(=O)C(C)(C)C(=O)NCc2ccco2)c(Cl)c1
InChIInChI=1S/C18H21ClN2O3/c1-11-8-12(2)15(14(19)9-11)21-17(23)18(3,4)16(22)20-10-13-6-5-7-24-13/h5-9H,10H2,1-4H3,(H,20,22)(H,21,23)
InChIKeySKALTZIKGYATNS-UHFFFAOYSA-N
XLogP3.83
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorophenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961477
1-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 3857332
N'-(furan-2-ylmethyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108961384
N-benzyl-2,2-dimethyl-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108961574
N-[4-(diethylamino)-2-methylphenyl]-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961481
2-(2-chloro-4,6-dimethylanilino)-N-(furan-2-ylmethyl)-6-methylpyrimidine-4-carboxamide
CID 109327009
1-N-(furan-2-ylmethyl)-1-N'-(2,4,6-trimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974641
2-(2-chloro-4,6-dimethyl-N-methylsulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 113155016
N-(2-chloro-4,6-dimethylphenyl)-N'-cyclopropyl-2,2-dimethylpropanediamide
CID 108957492
(E)-N-(2-chloro-4,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 2673717
N,N-diethyl-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide
CID 108961366
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide (CID 108961418) is N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide is Cc1cc(C)c(NC(=O)C(C)(C)C(=O)NCc2ccco2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide?
The InChIKey is SKALTZIKGYATNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-11-8-12(2)15(14(19)9-11)21-17(23)18(3,4)16(22)20-10-13-6-5-7-24-13/h5-9H,10H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide?
N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide has a molecular weight of 348.83 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-N'-(furan-2-ylmethyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108961418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).