2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

C23H39N5O2 — CID 110040960

IUPAC2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-5-30-17-9-14-24-23(25-18-22(29)27(3)4)26-21-12-15-28(16-13-21)19(2)20-10-7-6-8-11-20/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H2,24,25,26)
InChIKeyYGSRTSXLQYJEOM-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.26
Rot. Bonds10

About 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide

2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110040960) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110040960
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C23H39N5O2/c1-5-30-17-9-14-24-23(25-18-22(29)27(3)4)26-21-12-15-28(16-13-21)19(2)20-10-7-6-8-11-20/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H2,24,25,26)
InChIKeyYGSRTSXLQYJEOM-UHFFFAOYSA-N
XLogP2.26
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[(cyclopentylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 110040928
N,N-dimethyl-2-[[[[1-(1-phenylethyl)piperidin-4-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110040953
2-[[(3-ethoxypropylamino)-[(1-pyrimidin-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039156
2-[[(3-ethoxypropylamino)-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039314
ethyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111862957
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]acetamide;hydroiodide
CID 110040963
2-[[(cyclopentylamino)-(4-ethoxybutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842506
2-[[(3-ethoxypropylamino)-[(4-ethylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039470
2-[[(cyclohexylamino)-[3-(2-phenylmethoxyethoxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110034221
2-[[(3-ethoxypropylamino)-(3-phenoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363796
2-[[(3-ethoxypropylamino)-[(4-propylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040388
2-[[(cyclopentylamino)-(2-ethoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842470

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide (CID 110040960) is 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\CC(=O)N(C)C)NC1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is YGSRTSXLQYJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-5-30-17-9-14-24-23(25-18-22(29)27(3)4)26-21-12-15-28(16-13-21)19(2)20-10-7-6-8-11-20/h6-8,10-11,19,21H,5,9,12-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 417.60 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxypropylamino)-[[1-(1-phenylethyl)piperidin-4-yl]amino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).