N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C20H27N5O — CID 119156297

IUPACN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCOc2ccccc21)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H27N5O/c1-21-20(25-9-7-16(14-25)17-12-23-24(2)13-17)22-11-15-8-10-26-19-6-4-3-5-18(15)19/h3-6,12-13,15-16H,7-11,14H2,1-2H3,(H,21,22)
InChIKeyQDFJXKDTMOFRSS-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.35
Rot. Bonds3

About N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 119156297) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
PubChem CID119156297
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC NameN-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCC1CCOc2ccccc21)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C20H27N5O/c1-21-20(25-9-7-16(14-25)17-12-23-24(2)13-17)22-11-15-8-10-26-19-6-4-3-5-18(15)19/h3-6,12-13,15-16H,7-11,14H2,1-2H3,(H,21,22)
InChIKeyQDFJXKDTMOFRSS-UHFFFAOYSA-N
XLogP2.35
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111740938
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740937
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 119156183
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742294
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741481
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742267
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111545538
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N'-methyl-N-[4-(N-methylanilino)butyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742735
N'-methyl-3-(1-methylpyrazol-4-yl)-N-(3-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743374
N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111996007
N-[3-(dimethylamino)propyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743032

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 119156297) is N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCC1CCOc2ccccc21)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
The InChIKey is QDFJXKDTMOFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-21-20(25-9-7-16(14-25)17-12-23-24(2)13-17)22-11-15-8-10-26-19-6-4-3-5-18(15)19/h3-6,12-13,15-16H,7-11,14H2,1-2H3,(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 353.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-chromen-4-ylmethyl)-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119156297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).