N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride

C15H20ClN3O3 — CID 134098075

IUPACN-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride
SMILESCl.O.O=C(CN1CCCC1)N/N=C/c1cc2ccccc2o1
InChIInChI=1S/C15H17N3O2.ClH.H2O/c19-15(11-18-7-3-4-8-18)17-16-10-13-9-12-5-1-2-6-14(12)20-13;;/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,17,19);1H;1H2/b16-10+;;
InChIKeyPNOLHSWUVDLIHM-CNSDMJOKSA-N
MW325.80 g/mol
LogP1.58
Rot. Bonds4

About N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride

N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride (PubChem CID 134098075) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride.

Molecular Properties

Compound NameN-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride
PubChem CID134098075
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC NameN-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride
SMILESCl.O.O=C(CN1CCCC1)N/N=C/c1cc2ccccc2o1
InChIInChI=1S/C15H17N3O2.ClH.H2O/c19-15(11-18-7-3-4-8-18)17-16-10-13-9-12-5-1-2-6-14(12)20-13;;/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,17,19);1H;1H2/b16-10+;;
InChIKeyPNOLHSWUVDLIHM-CNSDMJOKSA-N
XLogP1.58
TPSA89.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-(dimethylamino)acetamide
CID 20843932
2-(azocan-1-yl)-N-(naphthalen-1-ylmethylideneamino)acetamide
CID 786240
N-[(5-chlorofuran-2-yl)methylideneamino]-2-piperidin-1-ylacetamide
CID 131878401
N-[(4-methylphenyl)methylideneamino]-2-piperidin-1-ylacetamide
CID 682337
2-[(Z)-[(2-piperidin-1-ylacetyl)hydrazinylidene]methyl]benzoic acid
CID 5426518
2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6894512
N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-(1-phenylpropan-2-ylamino)acetamide
CID 20838461
N-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 1095081
2-(azocan-1-yl)-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 5331773
2-(azocan-1-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 6894538
2-(azepan-1-yl)-N-[(3-bromophenyl)methylideneamino]acetamide
CID 791925
N-(1-benzofuran-2-ylmethylideneamino)-2-methyl-3-phenylprop-2-enamide
CID 6735281

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride?
The IUPAC name of N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride (CID 134098075) is N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride.
What is the SMILES notation for N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride?
The canonical SMILES for N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride is Cl.O.O=C(CN1CCCC1)N/N=C/c1cc2ccccc2o1.
What is the InChIKey of N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride?
The InChIKey is PNOLHSWUVDLIHM-CNSDMJOKSA-N. The full InChI is InChI=1S/C15H17N3O2.ClH.H2O/c19-15(11-18-7-3-4-8-18)17-16-10-13-9-12-5-1-2-6-14(12)20-13;;/h1-2,5-6,9-10H,3-4,7-8,11H2,(H,17,19);1H;1H2/b16-10+;;.
What are the key properties of N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride?
N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-benzofuran-2-ylmethylideneamino]-2-pyrrolidin-1-ylacetamide;hydrate;hydrochloride is sourced from PubChem (CID 134098075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).