N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide

C22H24ClN3O3 — CID 70078289

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-29-21-9-3-15(11-19(21)23)13-25-22(28)18-10-14(12-24)2-8-20(18)26-16-4-6-17(27)7-5-16/h2-3,8-11,16-17,26-27H,4-7,13H2,1H3,(H,25,28)
InChIKeyXYEWSYTYBMAZJT-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.87
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide

N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide (PubChem CID 70078289) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
PubChem CID70078289
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C22H24ClN3O3/c1-29-21-9-3-15(11-19(21)23)13-25-22(28)18-10-14(12-24)2-8-20(18)26-16-4-6-17(27)7-5-16/h2-3,8-11,16-17,26-27H,4-7,13H2,1H3,(H,25,28)
InChIKeyXYEWSYTYBMAZJT-UHFFFAOYSA-N
XLogP3.87
TPSA94.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
CID 67627989
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
N-[(3-chloro-4-methoxyphenyl)methyl]-3-cyanopropanamide
CID 94690844

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide (CID 70078289) is N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCC(O)CC2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide?
The InChIKey is XYEWSYTYBMAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-29-21-9-3-15(11-19(21)23)13-25-22(28)18-10-14(12-24)2-8-20(18)26-16-4-6-17(27)7-5-16/h2-3,8-11,16-17,26-27H,4-7,13H2,1H3,(H,25,28).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide?
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide has a molecular weight of 413.91 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide is sourced from PubChem (CID 70078289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).