2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide

C22H23ClN4O4 — CID 67627989

IUPAC2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2C2CC(O)CCN2C(N)=O)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-31-20-5-3-14(9-18(20)23)12-26-21(29)17-8-13(11-24)2-4-16(17)19-10-15(28)6-7-27(19)22(25)30/h2-5,8-9,15,19,28H,6-7,10,12H2,1H3,(H2,25,30)(H,26,29)
InChIKeyBLUXSUOAFZJVKW-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide

2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide (PubChem CID 67627989) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
PubChem CID67627989
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2C2CC(O)CCN2C(N)=O)cc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-31-20-5-3-14(9-18(20)23)12-26-21(29)17-8-13(11-24)2-4-16(17)19-10-15(28)6-7-27(19)22(25)30/h2-5,8-9,15,19,28H,6-7,10,12H2,1H3,(H2,25,30)(H,26,29)
InChIKeyBLUXSUOAFZJVKW-UHFFFAOYSA-N
XLogP2.73
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.73
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
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
(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-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)phthalazine-6-carbonitrile
CID 90873579
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide?
The IUPAC name of 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide (CID 67627989) is 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide.
What is the SMILES notation for 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide?
The canonical SMILES for 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide is COc1ccc(CNC(=O)c2cc(C#N)ccc2C2CC(O)CCN2C(N)=O)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide?
The InChIKey is BLUXSUOAFZJVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-31-20-5-3-14(9-18(20)23)12-26-21(29)17-8-13(11-24)2-4-16(17)19-10-15(28)6-7-27(19)22(25)30/h2-5,8-9,15,19,28H,6-7,10,12H2,1H3,(H2,25,30)(H,26,29).
What are the key properties of 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide?
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide is sourced from PubChem (CID 67627989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).