N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide

C21H35N5O2S — CID 111841688

IUPACN,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H35N5O2S/c1-21(2,26-11-13-28-14-12-26)17-24-20(23-16-19(27)25(3)4)22-10-15-29-18-8-6-5-7-9-18/h5-9H,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyDNXQGDFIWGPCHE-UHFFFAOYSA-N
MW421.61 g/mol
LogP1.51
Rot. Bonds9

About N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide

N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide (PubChem CID 111841688) has the molecular formula C21H35N5O2S and a molecular weight of 421.61 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
PubChem CID111841688
Molecular FormulaC21H35N5O2S
Molecular Weight421.61 g/mol
Exact Mass421.25
IUPAC NameN,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(\NCCSc1ccccc1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C21H35N5O2S/c1-21(2,26-11-13-28-14-12-26)17-24-20(23-16-19(27)25(3)4)22-10-15-29-18-8-6-5-7-9-18/h5-9H,10-17H2,1-4H3,(H2,22,23,24)
InChIKeyDNXQGDFIWGPCHE-UHFFFAOYSA-N
XLogP1.51
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
CID 111315577
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 111314956
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
2-[[(butan-2-ylamino)-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545378
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111567419
N,N-dimethyl-2-[[[(2-methyloxolan-2-yl)methylamino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 110045141
2-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842330
2-[[(cyclopentylamino)-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841675
2-[[[2-(furan-2-yl)ethylamino]-[(2-methyl-2-piperidin-1-ylpropyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 111907101
N-benzyl-2-[[ethylamino-[(2-methyl-2-morpholin-4-ylpropyl)amino]methylidene]amino]acetamide
CID 111314876

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide (CID 111841688) is N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide is CN(C)C(=O)C/N=C(\NCCSc1ccccc1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide?
The InChIKey is DNXQGDFIWGPCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S/c1-21(2,26-11-13-28-14-12-26)17-24-20(23-16-19(27)25(3)4)22-10-15-29-18-8-6-5-7-9-18/h5-9H,10-17H2,1-4H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide?
N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide has a molecular weight of 421.61 g/mol, XLogP of 1.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[(2-methyl-2-morpholin-4-ylpropyl)amino]-(2-phenylsulfanylethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111841688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).