tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate

C20H30N4O3 — CID 22228155

IUPACtert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24(11-12-26-4)17-7-9-23(10-8-17)18-6-5-16(22)13-15(18)14-21/h5-6,13,17H,7-12,22H2,1-4H3
InChIKeyOZBINQRAJXEVRX-UHFFFAOYSA-N
MW374.49 g/mol
LogP2.99
Rot. Bonds5

About tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate (PubChem CID 22228155) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
PubChem CID22228155
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nametert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N)cc2C#N)CC1
InChIInChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24(11-12-26-4)17-7-9-23(10-8-17)18-6-5-16(22)13-15(18)14-21/h5-6,13,17H,7-12,22H2,1-4H3
InChIKeyOZBINQRAJXEVRX-UHFFFAOYSA-N
XLogP2.99
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.99
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

5-amino-2-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]benzonitrile
CID 22228033
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl N-[1-(2-cyano-4-formylphenyl)piperidin-4-yl]-N-methylcarbamate
CID 170906742
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-4-carboxamide
CID 61296551
tert-butyl N-[1-[7-(4-cyano-2-pyridinyl)spiro[6H-pyrrolo[2,3-d]pyrimidine-5,1'-cyclobutane]-4-yl]pyrrolidin-3-yl]-N-(2-methoxyethyl)carbamate
CID 178052667
tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
CID 18727097
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[1-[[1-(4-bromo-2-cyanophenyl)pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 77496359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate (CID 22228155) is tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OC(C)(C)C)C1CCN(c2ccc(N)cc2C#N)CC1.
What is the InChIKey of tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate?
The InChIKey is OZBINQRAJXEVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-20(2,3)27-19(25)24(11-12-26-4)17-7-9-23(10-8-17)18-6-5-16(22)13-15(18)14-21/h5-6,13,17H,7-12,22H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate has a molecular weight of 374.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-2-cyanophenyl)piperidin-4-yl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 22228155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).