N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide

C16H21ClN2O2 — CID 108957620

IUPACN-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide
SMILESC=CCNC(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O2/c1-4-10-18-14(20)16(2,3)15(21)19-11-9-12-5-7-13(17)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyKXUDSUHHYCSXJL-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.33
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide

N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide (PubChem CID 108957620) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide
PubChem CID108957620
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide
SMILESC=CCNC(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O2/c1-4-10-18-14(20)16(2,3)15(21)19-11-9-12-5-7-13(17)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,18,20)(H,19,21)
InChIKeyKXUDSUHHYCSXJL-UHFFFAOYSA-N
XLogP2.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810
N-[2-(4-chlorophenyl)ethyl]-N'-(4-ethylphenyl)-2,2-dimethylpropanediamide
CID 108965059
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035
N-[2-(4-chlorophenyl)ethyl]-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108965075
N-[2-(4-chlorophenyl)ethyl]-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965063
1-N-[2-(4-chlorophenyl)ethyl]-3-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050914
N-benzyl-N'-[2-(4-chlorophenyl)ethyl]-N,2,2-trimethylpropanediamide
CID 108962265
2-amino-N-[2-(4-chlorophenyl)ethyl]-2-ethylbutanamide
CID 79813408
4-[2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]ethyl]benzoic acid
CID 119168896
N-(4-chlorophenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959378
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
CID 2229042

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide (CID 108957620) is N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide is C=CCNC(=O)C(C)(C)C(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide?
The InChIKey is KXUDSUHHYCSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-4-10-18-14(20)16(2,3)15(21)19-11-9-12-5-7-13(17)8-6-12/h4-8H,1,9-11H2,2-3H3,(H,18,20)(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide?
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide has a molecular weight of 308.81 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-prop-2-enylpropanediamide is sourced from PubChem (CID 108957620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).