N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide

C20H22ClN3O3 — CID 70112914

IUPACN-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
SMILESCCC(CO)Nc1ccc(C#N)cc1C(=O)NCc1ccc(Cl)c(OC)c1
InChIInChI=1S/C20H22ClN3O3/c1-3-15(12-25)24-18-7-5-13(10-22)8-16(18)20(26)23-11-14-4-6-17(21)19(9-14)27-2/h4-9,15,24-25H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyHMIOFYXCJXUPAU-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.33
Rot. Bonds8

About N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide

N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide (PubChem CID 70112914) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
PubChem CID70112914
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
SMILESCCC(CO)Nc1ccc(C#N)cc1C(=O)NCc1ccc(Cl)c(OC)c1
InChIInChI=1S/C20H22ClN3O3/c1-3-15(12-25)24-18-7-5-13(10-22)8-16(18)20(26)23-11-14-4-6-17(21)19(9-14)27-2/h4-9,15,24-25H,3,11-12H2,1-2H3,(H,23,26)
InChIKeyHMIOFYXCJXUPAU-UHFFFAOYSA-N
XLogP3.33
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 70340497
N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
CID 22467368
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methyl]-2,4-dimethoxybenzamide
CID 59451502
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-(1-hydroxypentan-2-yl)quinoline-3-carboxamide
CID 22601531
3-methoxy-4-(1-methoxybutan-2-ylamino)benzonitrile
CID 104848089
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
CID 67627989

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide (CID 70112914) is N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide is CCC(CO)Nc1ccc(C#N)cc1C(=O)NCc1ccc(Cl)c(OC)c1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide?
The InChIKey is HMIOFYXCJXUPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-3-15(12-25)24-18-7-5-13(10-22)8-16(18)20(26)23-11-14-4-6-17(21)19(9-14)27-2/h4-9,15,24-25H,3,11-12H2,1-2H3,(H,23,26).
What are the key properties of N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide?
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide has a molecular weight of 387.87 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide is sourced from PubChem (CID 70112914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).