3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid

C18H33N3O4 — CID 72849133

IUPAC3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CN2CCCN(C)CC2)C1
InChIInChI=1S/C18H33N3O4/c1-19-8-5-9-20(12-11-19)14-16(22)21-10-3-6-18(15-21,17(23)24)7-4-13-25-2/h3-15H2,1-2H3,(H,23,24)
InChIKeyAMFBVNAXEOKHPV-UHFFFAOYSA-N
MW355.48 g/mol
LogP0.74
Rot. Bonds7

About 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid

3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 72849133) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID72849133
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(C(=O)CN2CCCN(C)CC2)C1
InChIInChI=1S/C18H33N3O4/c1-19-8-5-9-20(12-11-19)14-16(22)21-10-3-6-18(15-21,17(23)24)7-4-13-25-2/h3-15H2,1-2H3,(H,23,24)
InChIKeyAMFBVNAXEOKHPV-UHFFFAOYSA-N
XLogP0.74
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid (CID 72849133) is 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(C(=O)CN2CCCN(C)CC2)C1.
What is the InChIKey of 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is AMFBVNAXEOKHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-19-8-5-9-20(12-11-19)14-16(22)21-10-3-6-18(15-21,17(23)24)7-4-13-25-2/h3-15H2,1-2H3,(H,23,24).
What are the key properties of 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid?
3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 72849133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).