5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile

C18H28N4O2 — CID 22228033

IUPAC5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile
SMILESCOCCN(CCOC)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C18H28N4O2/c1-23-11-9-21(10-12-24-2)17-5-7-22(8-6-17)18-4-3-16(20)13-15(18)14-19/h3-4,13,17H,5-12,20H2,1-2H3
InChIKeyPPEWEOVVTGHVHO-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.70
Rot. Bonds8

About 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile

5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile (PubChem CID 22228033) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile
PubChem CID22228033
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile
SMILESCOCCN(CCOC)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C18H28N4O2/c1-23-11-9-21(10-12-24-2)17-5-7-22(8-6-17)18-4-3-16(20)13-15(18)14-19/h3-4,13,17H,5-12,20H2,1-2H3
InChIKeyPPEWEOVVTGHVHO-UHFFFAOYSA-N
XLogP1.70
TPSA74.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
CID 22228155
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227914
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
CID 22227913
5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
CID 22228094
[4-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanoanilino]-3-methanimidoyl-4-oxobut-2-en-2-yl]-(4-methylphenyl)azanium
CID 163463166
5-amino-2-(4-methyl-1,4-diazepan-1-yl)benzonitrile
CID 61283993
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
5-fluoro-2-[4-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 63978241
5-amino-2-(3,5-dimethylpiperidin-1-yl)benzonitrile
CID 61283798

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile?
The IUPAC name of 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile (CID 22228033) is 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile is COCCN(CCOC)C1CCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile?
The InChIKey is PPEWEOVVTGHVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-23-11-9-21(10-12-24-2)17-5-7-22(8-6-17)18-4-3-16(20)13-15(18)14-19/h3-4,13,17H,5-12,20H2,1-2H3.
What are the key properties of 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile?
5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 22228033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).