N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C23H31N5OS — CID 111373261

IUPACN-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCSc1ccccc1
InChIInChI=1S/C23H31N5OS/c1-2-24-22(25-13-16-30-21-11-4-3-5-12-21)26-18-19-9-8-10-20(17-19)27-23(29)28-14-6-7-15-28/h3-5,8-12,17H,2,6-7,13-16,18H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyBBSDBVFNUNPJSK-UHFFFAOYSA-N
MW425.60 g/mol
LogP4.16
Rot. Bonds8

About N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111373261) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111373261
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC NameN-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCSc1ccccc1
InChIInChI=1S/C23H31N5OS/c1-2-24-22(25-13-16-30-21-11-4-3-5-12-21)26-18-19-9-8-10-20(17-19)27-23(29)28-14-6-7-15-28/h3-5,8-12,17H,2,6-7,13-16,18H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyBBSDBVFNUNPJSK-UHFFFAOYSA-N
XLogP4.16
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 54.16
H-Bond Donors ≤ 53
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

N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
N-[3-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110979512
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111576421
N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111948564
N-[3-[[[(2-cycloheptyloxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111576420
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111131008
N-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111622670
N-[3-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111701223

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111373261) is N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCCSc1ccccc1.
What is the InChIKey of N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is BBSDBVFNUNPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c1-2-24-22(25-13-16-30-21-11-4-3-5-12-21)26-18-19-9-8-10-20(17-19)27-23(29)28-14-6-7-15-28/h3-5,8-12,17H,2,6-7,13-16,18H2,1H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 425.60 g/mol, XLogP of 4.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111373261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).