(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide

C21H25N3O5 — CID 35819953

IUPAC(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c1
InChIInChI=1S/C21H25N3O5/c1-14-7-8-15(2)18(11-14)29-13-19(25)22-23-20(26)16-5-3-9-24(12-16)21(27)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyMCYNEYDEYFTREM-MRXNPFEDSA-N
MW399.45 g/mol
LogP1.98
Rot. Bonds5

About (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide

(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide (PubChem CID 35819953) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
PubChem CID35819953
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c1
InChIInChI=1S/C21H25N3O5/c1-14-7-8-15(2)18(11-14)29-13-19(25)22-23-20(26)16-5-3-9-24(12-16)21(27)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,22,25)(H,23,26)/t16-/m1/s1
InChIKeyMCYNEYDEYFTREM-MRXNPFEDSA-N
XLogP1.98
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide
CID 42938277
1-(3,5-dimethylbenzoyl)-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-3-carbohydrazide
CID 55786936
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
CID 55333265
(3S)-N-(3-ethoxypropyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 32623768
1-(furan-2-carbonyl)-N-(3-iodo-4-methylphenyl)piperidine-3-carboxamide
CID 46526702
1-(furan-2-carbonyl)-N-phenylmethoxypiperidine-3-carboxamide
CID 47019403
2-(2-tert-butyl-4-methylphenoxy)-N-[1-(furan-2-carbonyl)piperidin-4-yl]acetamide
CID 108552688
N-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925440
N-(3-ethylphenyl)-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 46516477
(3S)-1-(furan-2-carbonyl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 35823539
1-benzylsulfonyl-N'-[2-(2,5-dimethylphenoxy)acetyl]piperidine-4-carbohydrazide
CID 55691455
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42938393

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide (CID 35819953) is (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)[C@@H]2CCCN(C(=O)c3ccco3)C2)c1.
What is the InChIKey of (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide?
The InChIKey is MCYNEYDEYFTREM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-14-7-8-15(2)18(11-14)29-13-19(25)22-23-20(26)16-5-3-9-24(12-16)21(27)17-6-4-10-28-17/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3,(H,22,25)(H,23,26)/t16-/m1/s1.
What are the key properties of (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide?
(3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide has a molecular weight of 399.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(furan-2-carbonyl)piperidine-3-carbohydrazide is sourced from PubChem (CID 35819953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).