4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C23H28N4O3 — CID 174744721

IUPAC4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(CC2CCN(CC(O)c3ccc(C#N)cc3)CC2)cc1C(N)=O
InChIInChI=1S/C23H28N4O3/c1-30-22-12-20(25)18(11-19(22)23(26)29)10-15-6-8-27(9-7-15)14-21(28)17-4-2-16(13-24)3-5-17/h2-5,11-12,15,21,28H,6-10,14,25H2,1H3,(H2,26,29)
InChIKeyXBZAIFPHRSOBER-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.24
Rot. Bonds7

About 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 174744721) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
PubChem CID174744721
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(CC2CCN(CC(O)c3ccc(C#N)cc3)CC2)cc1C(N)=O
InChIInChI=1S/C23H28N4O3/c1-30-22-12-20(25)18(11-19(22)23(26)29)10-15-6-8-27(9-7-15)14-21(28)17-4-2-16(13-24)3-5-17/h2-5,11-12,15,21,28H,6-10,14,25H2,1H3,(H2,26,29)
InChIKeyXBZAIFPHRSOBER-UHFFFAOYSA-N
XLogP2.24
TPSA125.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 174744721) is 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(CC2CCN(CC(O)c3ccc(C#N)cc3)CC2)cc1C(N)=O.
What is the InChIKey of 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
The InChIKey is XBZAIFPHRSOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-30-22-12-20(25)18(11-19(22)23(26)29)10-15-6-8-27(9-7-15)14-21(28)17-4-2-16(13-24)3-5-17/h2-5,11-12,15,21,28H,6-10,14,25H2,1H3,(H2,26,29).
What are the key properties of 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide?
4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 408.50 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[2-(4-cyanophenyl)-2-hydroxyethyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 174744721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).