ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate

C22H35N3O2 — CID 67315954

IUPACethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate
SMILESCCCN(CCC)CCCCC(NCc1ccc(C#N)cc1)C(=O)OCC
InChIInChI=1S/C22H35N3O2/c1-4-14-25(15-5-2)16-8-7-9-21(22(26)27-6-3)24-18-20-12-10-19(17-23)11-13-20/h10-13,21,24H,4-9,14-16,18H2,1-3H3
InChIKeyQEOOIEHGYKLLRY-UHFFFAOYSA-N
MW373.54 g/mol
LogP3.87
Rot. Bonds14

About ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate

ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate (PubChem CID 67315954) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate
PubChem CID67315954
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nameethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate
SMILESCCCN(CCC)CCCCC(NCc1ccc(C#N)cc1)C(=O)OCC
InChIInChI=1S/C22H35N3O2/c1-4-14-25(15-5-2)16-8-7-9-21(22(26)27-6-3)24-18-20-12-10-19(17-23)11-13-20/h10-13,21,24H,4-9,14-16,18H2,1-3H3
InChIKeyQEOOIEHGYKLLRY-UHFFFAOYSA-N
XLogP3.87
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
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-[4-cyano-N-[4-(dipropylamino)butyl]anilino]acetate
CID 143415653
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
diethyl 2-[(4-aminophenyl)methylamino]pentanedioate
CID 85049917
N-butyl-2-[(4-cyanophenyl)methylamino]propanamide
CID 54936803
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
ethyl (2S)-2-[(4-cyanophenyl)methyl-methylamino]propanoate
CID 129369530
ethyl (2S)-4-(4-cyanophenyl)-2-methyl-3-oxobutanoate
CID 129384790
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate?
The IUPAC name of ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate (CID 67315954) is ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate.
What is the SMILES notation for ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate?
The canonical SMILES for ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate is CCCN(CCC)CCCCC(NCc1ccc(C#N)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate?
The InChIKey is QEOOIEHGYKLLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-4-14-25(15-5-2)16-8-7-9-21(22(26)27-6-3)24-18-20-12-10-19(17-23)11-13-20/h10-13,21,24H,4-9,14-16,18H2,1-3H3.
What are the key properties of ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate?
ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate has a molecular weight of 373.54 g/mol, XLogP of 3.87, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyanophenyl)methylamino]-6-(dipropylamino)hexanoate is sourced from PubChem (CID 67315954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).