N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide

C13H21N3O3 — CID 108922134

IUPACN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-19-9-5-12(17)15-10-11-3-7-16(8-4-11)13(18)2-6-14/h11H,2-5,7-10H2,1H3,(H,15,17)
InChIKeyJATCQDRYCQKEBO-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.29
Rot. Bonds6

About N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide (PubChem CID 108922134) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
PubChem CID108922134
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC NameN-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide
SMILESCOCCC(=O)NCC1CCN(C(=O)CC#N)CC1
InChIInChI=1S/C13H21N3O3/c1-19-9-5-12(17)15-10-11-3-7-16(8-4-11)13(18)2-6-14/h11H,2-5,7-10H2,1H3,(H,15,17)
InChIKeyJATCQDRYCQKEBO-UHFFFAOYSA-N
XLogP0.29
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922132
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(4-methylphenyl)acetamide
CID 108922214
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-(2-methoxyphenyl)propanamide
CID 108922222
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-4-(2,6-dimethylphenoxy)butanamide
CID 108922060
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-methylprop-2-enamide
CID 108922290
(E)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3,4,4-trimethylpent-2-enamide
CID 108922316
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-2-(2,3,6-trimethylphenoxy)acetamide
CID 108922052
2-cyano-N-[[1-(3-cyclohexylpropanoyl)piperidin-4-yl]methyl]acetamide
CID 108922113
3-(3-chlorophenyl)-N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]propanamide
CID 108922236
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methylbenzamide
CID 108922106
2-cyano-N-[[1-(3-methylbut-2-enoyl)piperidin-4-yl]methyl]acetamide
CID 108922287
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 108922104

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide?
The IUPAC name of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide (CID 108922134) is N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide.
What is the SMILES notation for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide?
The canonical SMILES for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide is COCCC(=O)NCC1CCN(C(=O)CC#N)CC1.
What is the InChIKey of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide?
The InChIKey is JATCQDRYCQKEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-19-9-5-12(17)15-10-11-3-7-16(8-4-11)13(18)2-6-14/h11H,2-5,7-10H2,1H3,(H,15,17).
What are the key properties of N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide?
N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide has a molecular weight of 267.33 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-cyanoacetyl)piperidin-4-yl]methyl]-3-methoxypropanamide is sourced from PubChem (CID 108922134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).