ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate

C18H24N4O3 — CID 22444722

IUPACethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-3-25-17(23)13-22-10-8-16(9-11-22)21(2)18(24)20-15-6-4-14(12-19)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3,(H,20,24)
InChIKeyJWRVSYYZZYKZFN-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.05
Rot. Bonds5

About ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate

ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate (PubChem CID 22444722) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
PubChem CID22444722
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Nameethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H24N4O3/c1-3-25-17(23)13-22-10-8-16(9-11-22)21(2)18(24)20-15-6-4-14(12-19)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3,(H,20,24)
InChIKeyJWRVSYYZZYKZFN-UHFFFAOYSA-N
XLogP2.05
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[[2-(4-cyanoanilino)-2-oxoethyl]amino]piperidin-1-yl]acetate
CID 57048268
ethyl 2-[4-[3-(4-cyanoanilino)-3-oxopropyl]piperazin-1-yl]acetate
CID 22599623
3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
CID 63297846
1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
1-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(4-iodophenyl)-1-methylurea
CID 20782245
N-(4-cyanophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248740
ethyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 4089203
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
N-(4-cyanophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 43246133
N-(4-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 112698282
N-cyclopropyl-2-[4-[methyl-[(4-phenylphenyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 20782512
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate (CID 22444722) is ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1.
What is the InChIKey of ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate?
The InChIKey is JWRVSYYZZYKZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-3-25-17(23)13-22-10-8-16(9-11-22)21(2)18(24)20-15-6-4-14(12-19)5-7-15/h4-7,16H,3,8-11,13H2,1-2H3,(H,20,24).
What are the key properties of ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate?
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate has a molecular weight of 344.41 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate is sourced from PubChem (CID 22444722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).