N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide

C22H30N4OS — CID 111724937

IUPACN-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H30N4OS/c1-2-23-22(25-13-7-12-24-21(27)20-10-6-15-28-20)26-14-11-19(17-26)16-18-8-4-3-5-9-18/h3-6,8-10,15,19H,2,7,11-14,16-17H2,1H3,(H,23,25)(H,24,27)
InChIKeyWASZLDLFZCQNPF-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.40
Rot. Bonds8

About N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide

N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 111724937) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID111724937
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC NameN-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C22H30N4OS/c1-2-23-22(25-13-7-12-24-21(27)20-10-6-15-28-20)26-14-11-19(17-26)16-18-8-4-3-5-9-18/h3-6,8-10,15,19H,2,7,11-14,16-17H2,1H3,(H,23,25)(H,24,27)
InChIKeyWASZLDLFZCQNPF-UHFFFAOYSA-N
XLogP3.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
N-[3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111741672
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-benzyl-N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111724928
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
CID 111725553
N-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110986618
N'-[2-(benzenesulfonyl)ethyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111724557

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 111724937) is N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is WASZLDLFZCQNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-2-23-22(25-13-7-12-24-21(27)20-10-6-15-28-20)26-14-11-19(17-26)16-18-8-4-3-5-9-18/h3-6,8-10,15,19H,2,7,11-14,16-17H2,1H3,(H,23,25)(H,24,27).
What are the key properties of N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 111724937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).