N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide

C19H20ClN3O — CID 133317873

IUPACN-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNc2c(Cl)cccc2C#N)c1
InChIInChI=1S/C19H20ClN3O/c1-3-13(2)19(24)23-16-8-4-6-14(10-16)12-22-18-15(11-21)7-5-9-17(18)20/h4-10,13,22H,3,12H2,1-2H3,(H,23,24)
InChIKeyDYNFGRORPOIZBB-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.81
Rot. Bonds6

About N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide

N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide (PubChem CID 133317873) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide
PubChem CID133317873
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC NameN-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(CNc2c(Cl)cccc2C#N)c1
InChIInChI=1S/C19H20ClN3O/c1-3-13(2)19(24)23-16-8-4-6-14(10-16)12-22-18-15(11-21)7-5-9-17(18)20/h4-10,13,22H,3,12H2,1-2H3,(H,23,24)
InChIKeyDYNFGRORPOIZBB-UHFFFAOYSA-N
XLogP4.81
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 55749646
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylbutanamide;hydrochloride
CID 119285748
4-amino-N-[[3-(2-methylbutanoylamino)phenyl]methyl]benzamide
CID 119716862
N-[3-[(4-chloro-2-cyanoanilino)methyl]phenyl]acetamide
CID 133285849
N-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide
CID 111131496
3-chloro-N-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethyl]benzamide
CID 55868514
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
3-chloro-2-[[4-(methylsulfonylmethyl)phenyl]methylamino]benzonitrile
CID 133319619
N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-2-ethylbutanamide
CID 108924026
N-[[3-(2-methylbutanoylamino)phenyl]methyl]-4-methylsulfanylbenzamide
CID 78882027
2-methyl-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 111125482

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide (CID 133317873) is N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(CNc2c(Cl)cccc2C#N)c1.
What is the InChIKey of N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide?
The InChIKey is DYNFGRORPOIZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-3-13(2)19(24)23-16-8-4-6-14(10-16)12-22-18-15(11-21)7-5-9-17(18)20/h4-10,13,22H,3,12H2,1-2H3,(H,23,24).
What are the key properties of N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide?
N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide has a molecular weight of 341.84 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-chloro-6-cyanoanilino)methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 133317873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).