methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate

C20H29N3O3 — CID 23976256

IUPACmethyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)9-5-3-2-4-8-19(24)22-21-16-17-10-12-18(13-11-17)23-14-6-7-15-23/h10-13,16H,2-9,14-15H2,1H3,(H,22,24)/b21-16+
InChIKeyKGVRDJZUSCCPHK-LTGZKZEYSA-N
MW359.47 g/mol
LogP3.25
Rot. Bonds10

About methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate

methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate (PubChem CID 23976256) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
PubChem CID23976256
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
SMILESCOC(=O)CCCCCCC(=O)N/N=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)9-5-3-2-4-8-19(24)22-21-16-17-10-12-18(13-11-17)23-14-6-7-15-23/h10-13,16H,2-9,14-15H2,1H3,(H,22,24)/b21-16+
InChIKeyKGVRDJZUSCCPHK-LTGZKZEYSA-N
XLogP3.25
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
2-(4-methoxyphenoxy)-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 43075100
ethyl N-[(E)-(4-piperidin-1-ylphenyl)methylideneamino]carbamate
CID 6910070
2-(4-fluorophenyl)-N-[(E)-(4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 126242971
methyl 8-[(2E)-2-[[4-(dibutylamino)phenyl]methylidene]hydrazinyl]-8-oxooctanoate
CID 23749429
methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
CID 66634662
N-[(4-methoxyphenyl)methylideneamino]nonanamide
CID 4175341
N,N'-bis[(E)-(4-methoxyphenyl)methylideneamino]pentanediamide
CID 6861549
N-(benzylideneamino)-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692809
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961
N,N'-bis[(4-bromophenyl)methylideneamino]heptanediamide
CID 3539768

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate?
The IUPAC name of methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate (CID 23976256) is methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate.
What is the SMILES notation for methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate?
The canonical SMILES for methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate is COC(=O)CCCCCCC(=O)N/N=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate?
The InChIKey is KGVRDJZUSCCPHK-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-26-20(25)9-5-3-2-4-8-19(24)22-21-16-17-10-12-18(13-11-17)23-14-6-7-15-23/h10-13,16H,2-9,14-15H2,1H3,(H,22,24)/b21-16+.
What are the key properties of methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate?
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate has a molecular weight of 359.47 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate is sourced from PubChem (CID 23976256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).