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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Related Compounds

(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(propan-2-yl)nonanamide
CID 23625652
N-Isopropyl-N,N-bis(3-(4-(2-amino-2-oxoethyl)phenoxy)-2-hydroxyprop-1-yl)amine
CID 624265
(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[10.3.1]hexadeca-1(16),12,14-Trien-5-One
CID 71581444
(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-Trien-5-One
CID 71598542
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]benzamide
CID 11562461
(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-4-[[(8S,11S)-8-[(2R)-butan-2-yl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 56664733
3-(4-Isopropoxyphenyl)-4-methyl-1-morpholinopentan-1-one
CID 3365865
isoamyl-N(Me)Leu-Tyr(Bn)-piperidide
CID 15487538
1-[2-(4-Benzyl-phenoxy)-ethyl]-piperidine-4-carboxylic acid methylamide
CID 18678345
4-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-hydroxy-butyramide
CID 25109344
3-Adamantan-1-yl-N-[2-(4-benzyloxy-phenyl)-ethyl]-2-hydroxy-propionamide
CID 44590227
(2S)-N-[(1R)-2-hydroxy-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylbutanamide
CID 51355324

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).