N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide

C21H25N3O4 — CID 8854676

IUPACN'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)NNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C21H25N3O4/c1-27-16-10-11-17(19(13-16)28-2)18-9-6-12-24(18)14-20(25)22-23-21(26)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVWWHQWZAFLBIRE-SFHVURJKSA-N
MW383.45 g/mol
LogP2.30
Rot. Bonds6

About N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide

N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide (PubChem CID 8854676) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
PubChem CID8854676
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)NNC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C21H25N3O4/c1-27-16-10-11-17(19(13-16)28-2)18-9-6-12-24(18)14-20(25)22-23-21(26)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyVWWHQWZAFLBIRE-SFHVURJKSA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.30
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

methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-phenylmethoxypropyl)acetamide
CID 24574965
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 26546536
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
N-(3-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835103
N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 51671873
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 8857144

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide (CID 8854676) is N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide is COc1ccc([C@@H]2CCCN2CC(=O)NNC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide?
The InChIKey is VWWHQWZAFLBIRE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-16-10-11-17(19(13-16)28-2)18-9-6-12-24(18)14-20(25)22-23-21(26)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide?
N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide has a molecular weight of 383.45 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 8854676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).