5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride

C22H27ClN4O3 — CID 22467527

IUPAC5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCNCC2)cc1OC.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-28-20-6-4-16(12-21(20)29-2)14-25-22(27)18-11-15(13-23)3-5-19(18)26-17-7-9-24-10-8-17;/h3-6,11-12,17,24,26H,7-10,14H2,1-2H3,(H,25,27);1H
InChIKeyZITPXZGBTLFODN-UHFFFAOYSA-N
MW430.94 g/mol
LogP3.09
Rot. Bonds7

About 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride

5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride (PubChem CID 22467527) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride.

Molecular Properties

Compound Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
PubChem CID22467527
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Name5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCNCC2)cc1OC.Cl
InChIInChI=1S/C22H26N4O3.ClH/c1-28-20-6-4-16(12-21(20)29-2)14-25-22(27)18-11-15(13-23)3-5-19(18)26-17-7-9-24-10-8-17;/h3-6,11-12,17,24,26H,7-10,14H2,1-2H3,(H,25,27);1H
InChIKeyZITPXZGBTLFODN-UHFFFAOYSA-N
XLogP3.09
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
N-[(3,4-dimethoxyphenyl)methyl]azepane-4-carboxamide;hydrochloride
CID 154911557
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(1-imidazol-1-ylpropan-2-ylamino)benzamide;hydrochloride
CID 22467368
N-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(2-hydroxyethylcarbamoyl)cyclohexyl]amino]-5-nitrobenzamide
CID 22467482
(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
6-(cyclopropylamino)-N-[(3,4-dimethoxyphenyl)methyl]pyridazine-3-carboxamide
CID 109109847
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
3-(4-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 109028224

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride?
The IUPAC name of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride (CID 22467527) is 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride.
What is the SMILES notation for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride?
The canonical SMILES for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC2CCNCC2)cc1OC.Cl.
What is the InChIKey of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride?
The InChIKey is ZITPXZGBTLFODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.ClH/c1-28-20-6-4-16(12-21(20)29-2)14-25-22(27)18-11-15(13-23)3-5-19(18)26-17-7-9-24-10-8-17;/h3-6,11-12,17,24,26H,7-10,14H2,1-2H3,(H,25,27);1H.
What are the key properties of 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride?
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride has a molecular weight of 430.94 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride is sourced from PubChem (CID 22467527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).