N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide

C17H25N3O — CID 95211378

IUPACN-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide
SMILESC/C=C(\C)CN1CC[C@@H](CNC(=O)Cc2ccncc2)C1
InChIInChI=1S/C17H25N3O/c1-3-14(2)12-20-9-6-16(13-20)11-19-17(21)10-15-4-7-18-8-5-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,19,21)/b14-3+/t16-/m0/s1
InChIKeyLZAJYVMWIMHFMA-TYMUOXQOSA-N
MW287.41 g/mol
LogP2.03
Rot. Bonds6

About N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide

N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide (PubChem CID 95211378) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide
PubChem CID95211378
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide
SMILESC/C=C(\C)CN1CC[C@@H](CNC(=O)Cc2ccncc2)C1
InChIInChI=1S/C17H25N3O/c1-3-14(2)12-20-9-6-16(13-20)11-19-17(21)10-15-4-7-18-8-5-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,19,21)/b14-3+/t16-/m0/s1
InChIKeyLZAJYVMWIMHFMA-TYMUOXQOSA-N
XLogP2.03
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(2-chlorophenyl)-N-[[1-(2-pyridin-4-ylacetyl)piperidin-3-yl]methyl]acetamide
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2-(cyclohexen-1-yl)-N-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]acetamide
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N-benzyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]acetamide
CID 63267740
2-[3-(acetamidomethyl)pyrrolidin-1-yl]-N-[(3-methylphenyl)methyl]acetamide
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1-(1-methylpiperidin-4-yl)-3-[(1-prop-2-enylpyrrolidin-3-yl)methyl]-1-(pyridin-4-ylmethyl)urea
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N-[[1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
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CID 95199379
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide (CID 95211378) is N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide is C/C=C(\C)CN1CC[C@@H](CNC(=O)Cc2ccncc2)C1.
What is the InChIKey of N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide?
The InChIKey is LZAJYVMWIMHFMA-TYMUOXQOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-14(2)12-20-9-6-16(13-20)11-19-17(21)10-15-4-7-18-8-5-15/h3-5,7-8,16H,6,9-13H2,1-2H3,(H,19,21)/b14-3+/t16-/m0/s1.
What are the key properties of N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide?
N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide has a molecular weight of 287.41 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(E)-2-methylbut-2-enyl]pyrrolidin-3-yl]methyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 95211378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).