N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

C14H16Cl2N2O2 — CID 124593522

IUPACN-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
SMILESCOCC(C)(C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-14(2,8-20-3)13(19)18-11(7-17)9-5-4-6-10(15)12(9)16/h4-6,11H,8H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeySDULUSDIGAAIOY-LLVKDONJSA-N
MW315.20 g/mol
LogP3.35
Rot. Bonds5

About N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide

N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide (PubChem CID 124593522) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
PubChem CID124593522
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC NameN-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide
SMILESCOCC(C)(C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N2O2/c1-14(2,8-20-3)13(19)18-11(7-17)9-5-4-6-10(15)12(9)16/h4-6,11H,8H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeySDULUSDIGAAIOY-LLVKDONJSA-N
XLogP3.35
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-cyano-(2,3-dichlorophenyl)methyl]-2-(methoxymethyl)benzamide
CID 124593537
N-[cyano-(2,3-dichlorophenyl)methyl]-2-(cyclopropylmethoxy)acetamide
CID 56784314
2-(2,3-dichlorophenyl)-2-(3-methoxypropylamino)acetonitrile
CID 112500817
N-[cyano-(2,3-dichlorophenyl)methyl]hexa-2,4-dienamide
CID 72689361
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
2-(2,3-dichlorophenyl)butanenitrile
CID 89480048
2-(2,3-dichlorophenyl)-2-ethoxyacetonitrile
CID 66071304
methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)-pyridin-4-ylmethyl]propanamide
CID 118784920
2-(2-chlorophenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetonitrile
CID 82019870
N-[(S)-(2-chlorophenyl)-cyanomethyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 97245984
4-[[(2-chlorophenyl)-cyanomethyl]amino]-4-oxobutanoic acid
CID 70211689

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide?
The IUPAC name of N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide (CID 124593522) is N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide?
The canonical SMILES for N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide is COCC(C)(C)C(=O)N[C@H](C#N)c1cccc(Cl)c1Cl.
What is the InChIKey of N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide?
The InChIKey is SDULUSDIGAAIOY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2/c1-14(2,8-20-3)13(19)18-11(7-17)9-5-4-6-10(15)12(9)16/h4-6,11H,8H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide?
N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide has a molecular weight of 315.20 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-(2,3-dichlorophenyl)methyl]-3-methoxy-2,2-dimethylpropanamide is sourced from PubChem (CID 124593522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).