(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide

C27H35N3O2 — CID 87847393

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)CC2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H35N3O2/c1-20(2)19-25(27(31)29-16-15-28)32-26(23-7-5-4-6-8-23)24-11-9-21(10-12-24)22-13-17-30(3)18-14-22/h4-12,20,22,25-26H,13-14,16-19H2,1-3H3,(H,29,31)/t25-,26?/m0/s1
InChIKeyLLOQLTAJIHAXPL-PMCHYTPCSA-N
MW433.60 g/mol
LogP4.66
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide (PubChem CID 87847393) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
PubChem CID87847393
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide
SMILESCC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)CC2)cc1)C(=O)NCC#N
InChIInChI=1S/C27H35N3O2/c1-20(2)19-25(27(31)29-16-15-28)32-26(23-7-5-4-6-8-23)24-11-9-21(10-12-24)22-13-17-30(3)18-14-22/h4-12,20,22,25-26H,13-14,16-19H2,1-3H3,(H,29,31)/t25-,26?/m0/s1
InChIKeyLLOQLTAJIHAXPL-PMCHYTPCSA-N
XLogP4.66
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-methyl-2-[(R)-[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 91382709
(2S)-N-(cyanomethyl)-2-[[4-[(2R)-2-hydroxy-1-methylpiperidin-4-yl]phenyl]-phenylmethoxy]-4-methylpentanamide
CID 90947766
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(3S)-5-methyl-3-[phenyl-(4-piperidin-1-id-4-ylphenyl)methoxy]hexan-2-one;tungsten;yttrium
CID 58176182
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
methyl (2S)-4-methyl-2-[[4-(1-methylpyridin-1-ium-4-yl)phenyl]-phenylmethoxy]pentanoate
CID 69476349
(2S)-4-methyl-2-[[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-phenylmethoxy]pentanoic acid
CID 69473124
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 18186669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide (CID 87847393) is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide is CC(C)C[C@H](OC(c1ccccc1)c1ccc(C2CCN(C)CC2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide?
The InChIKey is LLOQLTAJIHAXPL-PMCHYTPCSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20(2)19-25(27(31)29-16-15-28)32-26(23-7-5-4-6-8-23)24-11-9-21(10-12-24)22-13-17-30(3)18-14-22/h4-12,20,22,25-26H,13-14,16-19H2,1-3H3,(H,29,31)/t25-,26?/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide has a molecular weight of 433.60 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpiperidin-4-yl)phenyl]-phenylmethoxy]pentanamide is sourced from PubChem (CID 87847393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).