N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide

C22H34N4OS — CID 111749331

IUPACN-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C22H34N4OS/c1-2-23-22(24-14-12-21(27)25-19-8-6-7-9-19)26-15-13-18(16-26)17-28-20-10-4-3-5-11-20/h3-5,10-11,18-19H,2,6-9,12-17H2,1H3,(H,23,24)(H,25,27)
InChIKeySXWUYDGXXJSCGV-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.52
Rot. Bonds8

About N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide

N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide (PubChem CID 111749331) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
PubChem CID111749331
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC NameN-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(CSc2ccccc2)C1
InChIInChI=1S/C22H34N4OS/c1-2-23-22(24-14-12-21(27)25-19-8-6-7-9-19)26-15-13-18(16-26)17-28-20-10-4-3-5-11-20/h3-5,10-11,18-19H,2,6-9,12-17H2,1H3,(H,23,24)(H,25,27)
InChIKeySXWUYDGXXJSCGV-UHFFFAOYSA-N
XLogP3.52
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclopentyl-3-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide;hydroiodide
CID 111527602
N-cyclohexyl-3-[[ethylamino-(3-phenylpyrrolidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 111723766
N-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N-cyclopentyl-3-[[ethylamino-[3-(methoxymethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111736603
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749448
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
N-cyclohexyl-3-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]propanamide
CID 111144644
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
N-cyclopentyl-4-(phenylsulfanylmethyl)piperidine-1-carboxamide
CID 110672492

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide (CID 111749331) is N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)NC1CCCC1)N1CCC(CSc2ccccc2)C1.
What is the InChIKey of N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The InChIKey is SXWUYDGXXJSCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-2-23-22(24-14-12-21(27)25-19-8-6-7-9-19)26-15-13-18(16-26)17-28-20-10-4-3-5-11-20/h3-5,10-11,18-19H,2,6-9,12-17H2,1H3,(H,23,24)(H,25,27).
What are the key properties of N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide?
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide has a molecular weight of 402.61 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111749331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).