heptyl 4-amino-1-benzylpiperidine-4-carboxylate

C20H32N2O2 — CID 3044646

IUPACheptyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17,21H2,1H3
InChIKeyRICMWOWGDLHHJD-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.49
Rot. Bonds9

About heptyl 4-amino-1-benzylpiperidine-4-carboxylate

heptyl 4-amino-1-benzylpiperidine-4-carboxylate (PubChem CID 3044646) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is heptyl 4-amino-1-benzylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameheptyl 4-amino-1-benzylpiperidine-4-carboxylate
PubChem CID3044646
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nameheptyl 4-amino-1-benzylpiperidine-4-carboxylate
SMILESCCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H32N2O2/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17,21H2,1H3
InChIKeyRICMWOWGDLHHJD-UHFFFAOYSA-N
XLogP3.49
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
1-benzyl-4-heptylpiperazine
CID 22088087
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
4-amino-1-benzylpiperidine-4-carbohydrazide
CID 21495768
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate
CID 87967410
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658

Frequently Asked Questions

What is the IUPAC name of heptyl 4-amino-1-benzylpiperidine-4-carboxylate?
The IUPAC name of heptyl 4-amino-1-benzylpiperidine-4-carboxylate (CID 3044646) is heptyl 4-amino-1-benzylpiperidine-4-carboxylate.
What is the SMILES notation for heptyl 4-amino-1-benzylpiperidine-4-carboxylate?
The canonical SMILES for heptyl 4-amino-1-benzylpiperidine-4-carboxylate is CCCCCCCOC(=O)C1(N)CCN(Cc2ccccc2)CC1.
What is the InChIKey of heptyl 4-amino-1-benzylpiperidine-4-carboxylate?
The InChIKey is RICMWOWGDLHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-2-3-4-5-9-16-24-19(23)20(21)12-14-22(15-13-20)17-18-10-7-6-8-11-18/h6-8,10-11H,2-5,9,12-17,21H2,1H3.
What are the key properties of heptyl 4-amino-1-benzylpiperidine-4-carboxylate?
heptyl 4-amino-1-benzylpiperidine-4-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-amino-1-benzylpiperidine-4-carboxylate is sourced from PubChem (CID 3044646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).