N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C21H33N5OS — CID 109488752

IUPACN-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C21H33N5OS/c1-4-22-19(26-12-13-28-21(2,3)16-26)23-15-17-8-7-9-18(14-17)24-20(27)25-10-5-6-11-25/h7-9,14H,4-6,10-13,15-16H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyRUGIFPJSZYCCBQ-UHFFFAOYSA-N
MW403.60 g/mol
LogP3.61
Rot. Bonds4

About N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 109488752) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID109488752
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC NameN-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C21H33N5OS/c1-4-22-19(26-12-13-28-21(2,3)16-26)23-15-17-8-7-9-18(14-17)24-20(27)25-10-5-6-11-25/h7-9,14H,4-6,10-13,15-16H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyRUGIFPJSZYCCBQ-UHFFFAOYSA-N
XLogP3.61
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.61
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-[3-[[[(3,5-dimethylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111153384
N-ethyl-2,2-dimethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487875
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N-[3-[[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111158521
N-[3-[[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111742368
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111931488
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
methyl 5-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 109489588

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 109488752) is N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is RUGIFPJSZYCCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-4-22-19(26-12-13-28-21(2,3)16-26)23-15-17-8-7-9-18(14-17)24-20(27)25-10-5-6-11-25/h7-9,14H,4-6,10-13,15-16H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 403.60 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 109488752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).