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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 97128216
1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
(3R)-3-(2-methoxyethyl)-1-(4-methylpiperazin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 97131494
(3S)-3-(3-methoxypropyl)-1-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylic acid
CID 97117701
(3S)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97117561
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
1-[2-(1,4-diazepan-1-yl)acetyl]-3-ethylpiperidine-3-carboxylic acid
CID 63134718

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).