1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C24H26ClN3O2S — CID 70684286

IUPAC1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C24H26ClN3O2S/c25-22-8-6-20(7-9-22)15-27(18-23-10-11-24(31-23)28(29)30)17-21-12-13-26(16-21)14-19-4-2-1-3-5-19/h1-11,21H,12-18H2
InChIKeyQHEIHDDOKLYFDH-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.83
Rot. Bonds9

About 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine

1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70684286) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70684286
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(Cc3ccccc3)C2)s1
InChIInChI=1S/C24H26ClN3O2S/c25-22-8-6-20(7-9-22)15-27(18-23-10-11-24(31-23)28(29)30)17-21-12-13-26(16-21)14-19-4-2-1-3-5-19/h1-11,21H,12-18H2
InChIKeyQHEIHDDOKLYFDH-UHFFFAOYSA-N
XLogP5.83
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 57394020
CID 57394020
CID 57394021
CID 57394021
CID 20261489
CID 20261489
CID 50916706
CID 50916706
CID 71682479
CID 71682479
CID 70682182
CID 70682182
CID 70684287
CID 70684287
CID 70692746
CID 70692746
CID 70694777
CID 70694777
CID 70694778
CID 70694778
CID 71682481
CID 71682481
CID 71682483
CID 71682483

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70684286) is 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCN(Cc3ccccc3)C2)s1.
What is the InChIKey of 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is QHEIHDDOKLYFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c25-22-8-6-20(7-9-22)15-27(18-23-10-11-24(31-23)28(29)30)17-21-12-13-26(16-21)14-19-4-2-1-3-5-19/h1-11,21H,12-18H2.
What are the key properties of 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 456.01 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70684286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).