N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide

C27H35N3O3 — CID 10182349

IUPACN-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC3CCN(CCO)CC3)cc2)c1
InChIInChI=1S/C27H35N3O3/c1-20(2)18-26(27(32)29-13-12-28)23-5-3-4-22(19-23)21-6-8-24(9-7-21)33-25-10-14-30(15-11-25)16-17-31/h3-9,19-20,25-26,31H,10-11,13-18H2,1-2H3,(H,29,32)
InChIKeyQOMKNIQTRRQTRC-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.96
Rot. Bonds10

About N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide

N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide (PubChem CID 10182349) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
PubChem CID10182349
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC3CCN(CCO)CC3)cc2)c1
InChIInChI=1S/C27H35N3O3/c1-20(2)18-26(27(32)29-13-12-28)23-5-3-4-22(19-23)21-6-8-24(9-7-21)33-25-10-14-30(15-11-25)16-17-31/h3-9,19-20,25-26,31H,10-11,13-18H2,1-2H3,(H,29,32)
InChIKeyQOMKNIQTRRQTRC-UHFFFAOYSA-N
XLogP3.96
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide?
The IUPAC name of N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide (CID 10182349) is N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide?
The canonical SMILES for N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(OC3CCN(CCO)CC3)cc2)c1.
What is the InChIKey of N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide?
The InChIKey is QOMKNIQTRRQTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(2)18-26(27(32)29-13-12-28)23-5-3-4-22(19-23)21-6-8-24(9-7-21)33-25-10-14-30(15-11-25)16-17-31/h3-9,19-20,25-26,31H,10-11,13-18H2,1-2H3,(H,29,32).
What are the key properties of N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide?
N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide has a molecular weight of 449.60 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 10182349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).