5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine

C22H29N5O2 — CID 144881357

IUPAC5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine
SMILESCN.[H]/N=C/CNC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)cc2)c1
InChIInChI=1S/C21H24N4O2.CH5N/c1-15(26)25-10-2-3-20(25)18-6-4-16(5-7-18)11-17-12-19(14-23-13-17)21(27)24-9-8-22;1-2/h4-8,12-14,20,22H,2-3,9-11H2,1H3,(H,24,27);2H2,1H3/b22-8+;
InChIKeyLEYWYZAKBSNJEH-FKBZEAPWSA-N
MW395.51 g/mol
LogP2.31
Rot. Bonds6

About 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine

5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine (PubChem CID 144881357) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine.

Molecular Properties

Compound Name5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine
PubChem CID144881357
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine
SMILESCN.[H]/N=C/CNC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)cc2)c1
InChIInChI=1S/C21H24N4O2.CH5N/c1-15(26)25-10-2-3-20(25)18-6-4-16(5-7-18)11-17-12-19(14-23-13-17)21(27)24-9-8-22;1-2/h4-8,12-14,20,22H,2-3,9-11H2,1H3,(H,24,27);2H2,1H3/b22-8+;
InChIKeyLEYWYZAKBSNJEH-FKBZEAPWSA-N
XLogP2.31
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-[(6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
CID 118212803
5-[[4-(1-acetylpyrrolidin-2-yl)-3-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
CID 118212299
5-[(1-methylpiperidin-3-yl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 175653288
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
N-[[6-[(2R)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-3-ethyl-1,2-oxazole-5-carboxamide
CID 125024680
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
N-[[6-[(2S)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-5-methylthiophene-2-carboxamide
CID 124998084
N-[[6-[(2R)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 124979320
1-[(2S)-2-quinolin-3-ylpyrrolidin-1-yl]ethanone
CID 124500175
cyclobutyl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 42939217
N-[[6-[(2S)-1-acetylpyrrolidin-2-yl]pyrazin-2-yl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 124953124
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine?
The IUPAC name of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine (CID 144881357) is 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine.
What is the SMILES notation for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine?
The canonical SMILES for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine is CN.[H]/N=C/CNC(=O)c1cncc(Cc2ccc(C3CCCN3C(C)=O)cc2)c1.
What is the InChIKey of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine?
The InChIKey is LEYWYZAKBSNJEH-FKBZEAPWSA-N. The full InChI is InChI=1S/C21H24N4O2.CH5N/c1-15(26)25-10-2-3-20(25)18-6-4-16(5-7-18)11-17-12-19(14-23-13-17)21(27)24-9-8-22;1-2/h4-8,12-14,20,22H,2-3,9-11H2,1H3,(H,24,27);2H2,1H3/b22-8+;.
What are the key properties of 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine?
5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine has a molecular weight of 395.51 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-acetylpyrrolidin-2-yl)phenyl]methyl]-N-(2-iminoethyl)pyridine-3-carboxamide;methanamine is sourced from PubChem (CID 144881357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).