N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide

C23H30FN7O2 — CID 155030937

IUPACN-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
SMILESC=CCCN(N/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C)C(=O)CN1CCCC1
InChIInChI=1S/C23H30FN7O2/c1-3-4-12-31(22(32)15-29-10-5-6-11-29)28-23(30-16-26-27-17(30)2)25-14-19-18-9-13-33-21(18)8-7-20(19)24/h3,7-8,16H,1,4-6,9-15H2,2H3,(H,25,28)
InChIKeyKEFYSJVDJYPJTJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.07
Rot. Bonds7

About N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide

N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide (PubChem CID 155030937) has the molecular formula C23H30FN7O2 and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide.

Molecular Properties

Compound NameN-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
PubChem CID155030937
Molecular FormulaC23H30FN7O2
Molecular Weight455.54 g/mol
Exact Mass455.24
IUPAC NameN-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide
SMILESC=CCCN(N/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C)C(=O)CN1CCCC1
InChIInChI=1S/C23H30FN7O2/c1-3-4-12-31(22(32)15-29-10-5-6-11-29)28-23(30-16-26-27-17(30)2)25-14-19-18-9-13-33-21(18)8-7-20(19)24/h3,7-8,16H,1,4-6,9-15H2,2H3,(H,25,28)
InChIKeyKEFYSJVDJYPJTJ-UHFFFAOYSA-N
XLogP2.07
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine
CID 46988352
N-[(3-cyclopentyloxy-4-fluorophenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 66670106
N-[(4-fluoro-3-methoxyphenyl)methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 66670124
N-[[4-fluoro-3-(3-methylbutoxy)phenyl]methyl]-N-(oxan-4-yl)-1H-1,2,4-triazole-5-carboxamide
CID 66670131
(Z)-3-[(Z)-2-[amino(methyl)amino]-1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1,2,4-triazol-3-yl]ethenyl]-N-propylpent-3-en-2-imine
CID 137446313
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N',3-dimethyl-1,2,4-triazole-4-carboximidamide
CID 138515956
tert-butyl N-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-7,8-dihydro-6H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]-N-prop-2-enylcarbamate
CID 138516366
3-ethyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-N'-methyl-1,2,4-triazole-4-carboximidamide
CID 138516367
1-[2-[5-[4-Fluoro-2-(2-methoxyethoxy)phenyl]-1,3-dihydroisoindol-2-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 146279510
4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 155030904
cyclopropyl-[4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 155030905
methyl 4-[(Z)-1-[4-[[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]methyl]-1,2,4-triazol-3-yl]-2-(methylideneamino)ethenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155030906

Frequently Asked Questions

What is the IUPAC name of N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The IUPAC name of N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide (CID 155030937) is N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide.
What is the SMILES notation for N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The canonical SMILES for N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide is C=CCCN(N/C(=N\Cc1c(F)ccc2c1CCO2)n1cnnc1C)C(=O)CN1CCCC1.
What is the InChIKey of N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
The InChIKey is KEFYSJVDJYPJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O2/c1-3-4-12-31(22(32)15-29-10-5-6-11-29)28-23(30-16-26-27-17(30)2)25-14-19-18-9-13-33-21(18)8-7-20(19)24/h3,7-8,16H,1,4-6,9-15H2,2H3,(H,25,28).
What are the key properties of N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide?
N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide has a molecular weight of 455.54 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[but-3-enyl-(2-pyrrolidin-1-ylacetyl)amino]-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-3-methyl-1,2,4-triazole-4-carboximidamide is sourced from PubChem (CID 155030937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).