N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide

C16H31N3O2 — CID 118460195

IUPACN-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)N1CCC(CN)(CNC(=O)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)19-8-6-16(10-17,7-9-19)11-18-14(21)13(20)15(3,4)5/h12H,6-11,17H2,1-5H3,(H,18,21)
InChIKeyYIMYQVZUKSEGOD-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.17
Rot. Bonds5

About N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide

N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide (PubChem CID 118460195) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide
PubChem CID118460195
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC NameN-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide
SMILESCC(C)N1CCC(CN)(CNC(=O)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)19-8-6-16(10-17,7-9-19)11-18-14(21)13(20)15(3,4)5/h12H,6-11,17H2,1-5H3,(H,18,21)
InChIKeyYIMYQVZUKSEGOD-UHFFFAOYSA-N
XLogP1.17
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide?
The IUPAC name of N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide (CID 118460195) is N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide.
What is the SMILES notation for N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide?
The canonical SMILES for N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide is CC(C)N1CCC(CN)(CNC(=O)C(=O)C(C)(C)C)CC1.
What is the InChIKey of N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide?
The InChIKey is YIMYQVZUKSEGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(2)19-8-6-16(10-17,7-9-19)11-18-14(21)13(20)15(3,4)5/h12H,6-11,17H2,1-5H3,(H,18,21).
What are the key properties of N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide?
N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide has a molecular weight of 297.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-1-propan-2-ylpiperidin-4-yl]methyl]-3,3-dimethyl-2-oxobutanamide is sourced from PubChem (CID 118460195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).