2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

C23H39N5O2 — CID 111670948

IUPAC2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCN2CCCCC2C)cc1
InChIInChI=1S/C23H39N5O2/c1-19-8-5-6-16-28(19)17-7-14-24-23(26-18-22(29)27(2)3)25-15-13-20-9-11-21(30-4)12-10-20/h9-12,19H,5-8,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyHTEJEIFQYOBSCB-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.13
Rot. Bonds10

About 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111670948) has the molecular formula C23H39N5O2 and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID111670948
Molecular FormulaC23H39N5O2
Molecular Weight417.60 g/mol
Exact Mass417.31
IUPAC Name2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCOc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCN2CCCCC2C)cc1
InChIInChI=1S/C23H39N5O2/c1-19-8-5-6-16-28(19)17-7-14-24-23(26-18-22(29)27(2)3)25-15-13-20-9-11-21(30-4)12-10-20/h9-12,19H,5-8,13-18H2,1-4H3,(H2,24,25,26)
InChIKeyHTEJEIFQYOBSCB-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
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-[[[2-(4-methoxyphenyl)ethylamino]-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111670913
2-[[[2-(furan-2-yl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111907429
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111171361
2-[[[2-(4-methoxyphenyl)ethylamino]-(pentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538212
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036707
2-[[[[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047575
2-[[[2-(4-methoxyphenyl)ethylamino]-(3-methylbutylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111494788
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(oxolan-3-yloxy)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110046033
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(1,3,5-trimethylpyrazol-4-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037018
2-[[(2-ethylbutylamino)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111983847
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 111670948) is 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is COc1ccc(CCN/C(=N/CC(=O)N(C)C)NCCCN2CCCCC2C)cc1.
What is the InChIKey of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is HTEJEIFQYOBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2/c1-19-8-5-6-16-28(19)17-7-14-24-23(26-18-22(29)27(2)3)25-15-13-20-9-11-21(30-4)12-10-20/h9-12,19H,5-8,13-18H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 417.60 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111670948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).