N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine

C21H23N5 — CID 137265337

IUPACN-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/[C@@H]1CN(Cc2ccccc2)C[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1
InChIInChI=1S/C21H23N5/c1-2-6-17(7-3-1)14-26-15-20(24-12-18-8-4-10-22-18)21(16-26)25-13-19-9-5-11-23-19/h1-13,20-23H,14-16H2/b24-12+,25-13+/t20-,21-/m1/s1
InChIKeyVOVKSKSUWUYDOX-QQRIYYNSSA-N
MW345.45 g/mol
LogP3.13
Rot. Bonds6

About N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine

N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine (PubChem CID 137265337) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine.

Molecular Properties

Compound NameN-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine
PubChem CID137265337
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC NameN-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine
SMILESC(=N/[C@@H]1CN(Cc2ccccc2)C[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1
InChIInChI=1S/C21H23N5/c1-2-6-17(7-3-1)14-26-15-20(24-12-18-8-4-10-22-18)21(16-26)25-13-19-9-5-11-23-19/h1-13,20-23H,14-16H2/b24-12+,25-13+/t20-,21-/m1/s1
InChIKeyVOVKSKSUWUYDOX-QQRIYYNSSA-N
XLogP3.13
TPSA59.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)-1-(1H-pyrrol-2-yl)methanimine
CID 137097310
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CID 98061344
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
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3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
CID 47003605
10-benzyl-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene;hydrochloride
CID 69032798
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
[(1R,5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 98160357

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine?
The IUPAC name of N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine (CID 137265337) is N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine.
What is the SMILES notation for N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine?
The canonical SMILES for N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine is C(=N/[C@@H]1CN(Cc2ccccc2)C[C@H]1/N=C/c1ccc[nH]1)\c1ccc[nH]1.
What is the InChIKey of N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine?
The InChIKey is VOVKSKSUWUYDOX-QQRIYYNSSA-N. The full InChI is InChI=1S/C21H23N5/c1-2-6-17(7-3-1)14-26-15-20(24-12-18-8-4-10-22-18)21(16-26)25-13-19-9-5-11-23-19/h1-13,20-23H,14-16H2/b24-12+,25-13+/t20-,21-/m1/s1.
What are the key properties of N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine?
N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine has a molecular weight of 345.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-1-benzyl-4-(1H-pyrrol-2-ylmethylideneamino)pyrrolidin-3-yl]-1-(1H-pyrrol-2-yl)methanimine is sourced from PubChem (CID 137265337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).