[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride

C27H40Cl2N4O3 — CID 66671725

IUPAC[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-30(26(32)14-6-3-9-17-28)20-21-31-18-15-23(16-19-31)34-27(33)29-25-13-8-7-12-24(25)22-10-4-2-5-11-22;;/h2,4-5,7-8,10-13,23H,3,6,9,14-21,28H2,1H3,(H,29,33);2*1H
InChIKeyMEKKNRGFXWGMMW-UHFFFAOYSA-N
MW539.55 g/mol
LogP5.19
Rot. Bonds11

About [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride

[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride (PubChem CID 66671725) has the molecular formula C27H40Cl2N4O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride.

Molecular Properties

Compound Name[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
PubChem CID66671725
Molecular FormulaC27H40Cl2N4O3
Molecular Weight539.55 g/mol
Exact Mass538.25
IUPAC Name[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
SMILESCN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN.Cl.Cl
InChIInChI=1S/C27H38N4O3.2ClH/c1-30(26(32)14-6-3-9-17-28)20-21-31-18-15-23(16-19-31)34-27(33)29-25-13-8-7-12-24(25)22-10-4-2-5-11-22;;/h2,4-5,7-8,10-13,23H,3,6,9,14-21,28H2,1H3,(H,29,33);2*1H
InChIKeyMEKKNRGFXWGMMW-UHFFFAOYSA-N
XLogP5.19
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
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 [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride?
The IUPAC name of [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride (CID 66671725) is [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride.
What is the SMILES notation for [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride?
The canonical SMILES for [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride is CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)CCCCCN.Cl.Cl.
What is the InChIKey of [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride?
The InChIKey is MEKKNRGFXWGMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3.2ClH/c1-30(26(32)14-6-3-9-17-28)20-21-31-18-15-23(16-19-31)34-27(33)29-25-13-8-7-12-24(25)22-10-4-2-5-11-22;;/h2,4-5,7-8,10-13,23H,3,6,9,14-21,28H2,1H3,(H,29,33);2*1H.
What are the key properties of [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride?
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride has a molecular weight of 539.55 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride is sourced from PubChem (CID 66671725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).