ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate

C21H33N3O2 — CID 143415653

IUPACethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCC)c1ccc(C#N)cc1
InChIInChI=1S/C21H33N3O2/c1-4-13-23(14-5-2)15-7-8-16-24(18-21(25)26-6-3)20-11-9-19(17-22)10-12-20/h9-12H,4-8,13-16,18H2,1-3H3
InChIKeyACFBURMCHXBACE-UHFFFAOYSA-N
MW359.51 g/mol
LogP3.83
Rot. Bonds13

About ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate

ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate (PubChem CID 143415653) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate
PubChem CID143415653
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Nameethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate
SMILESCCCN(CCC)CCCCN(CC(=O)OCC)c1ccc(C#N)cc1
InChIInChI=1S/C21H33N3O2/c1-4-13-23(14-5-2)15-7-8-16-24(18-21(25)26-6-3)20-11-9-19(17-22)10-12-20/h9-12H,4-8,13-16,18H2,1-3H3
InChIKeyACFBURMCHXBACE-UHFFFAOYSA-N
XLogP3.83
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[N-[4-(dipropylamino)butyl]-4-[(ethylideneamino)methyl]anilino]acetate
CID 143415707
ethyl 2-[propyl(pyridin-4-yl)amino]acetate
CID 62006270
ethyl 2-[4-ethyl-N-[4-(propylamino)butyl]anilino]acetate
CID 143415658
ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate
CID 67315954
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
ethyl 2-[4-cyano-N-(2-methoxyethyl)-3-methylanilino]acetate
CID 81281990
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
ethyl 2-(4-cyano-N-methylanilino)butanoate
CID 64660938
ethyl 2-[4-cyano-3-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 115367316
ethyl 2-[3-cyano-5-fluoro-N-(2-methoxyethyl)anilino]acetate
CID 102815800
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
ethyl 2-[5-hydroxypentyl(propyl)amino]acetate
CID 62229761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate?
The IUPAC name of ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate (CID 143415653) is ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate?
The canonical SMILES for ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate is CCCN(CCC)CCCCN(CC(=O)OCC)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate?
The InChIKey is ACFBURMCHXBACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-13-23(14-5-2)15-7-8-16-24(18-21(25)26-6-3)20-11-9-19(17-22)10-12-20/h9-12H,4-8,13-16,18H2,1-3H3.
What are the key properties of ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate?
ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate has a molecular weight of 359.51 g/mol, XLogP of 3.83, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate is sourced from PubChem (CID 143415653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).