(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride

C25H35ClN2O2 — CID 45262197

IUPAC(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride
SMILESC1C[C@H](CN(C1)CCCCCCCN(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O.Cl
InChIInChI=1S/C25H34N2O2.ClH/c28-25(29)22-13-12-19-26(21-22)18-10-2-1-3-11-20-27(23-14-6-4-7-15-23)24-16-8-5-9-17-24;/h4-9,14-17,22H,1-3,10-13,18-21H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyCMNPQUDGHOYTKQ-VZYDHVRKSA-N
MW431.00 g/mol
LogP—
Rot. Bonds11

About (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45262197) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.00 g/mol. Its IUPAC name is (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45262197
Molecular FormulaC25H35ClN2O2
Molecular Weight431.00 g/mol
Exact Mass430.24
IUPAC Name(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride
SMILESC1C[C@H](CN(C1)CCCCCCCN(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O.Cl
InChIInChI=1S/C25H34N2O2.ClH/c28-25(29)22-13-12-19-26(21-22)18-10-2-1-3-11-20-27(23-14-6-4-7-15-23)24-16-8-5-9-17-24;/h4-9,14-17,22H,1-3,10-13,18-21H2,(H,28,29);1H/t22-;/m1./s1
InChIKeyCMNPQUDGHOYTKQ-VZYDHVRKSA-N
XLogP—
TPSA43.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity440

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-N-(2-(2-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)ethoxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 9867394
(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11036614
(3R)-1-[2-(2-benzo[b][1]benzazepin-11-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842599
(R)-N-(2-((3-(10,11-Dihydro-5H-dibenz[b,f]azepin-5-yl)-1-propyl)oxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842604
(3R)-1-[2-[2-(11,12-dihydro-10H-benzo[b][1]benzazocin-5-yl)ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842605
(r)-n-(2-(2-(Diphenylamino)ethoxy)ethyl)-3-piperidinecarboxylic acid hydrochloride
CID 24842616
(r)-n-(6-(Diphenylamino)-1-hexyl)-3-piperidinecarboxylic acid hydrochloride
CID 45261987
(r)-n-(4-(2-(Diphenylamino)ethoxy)-1-butyl)-3-piperidinecarboxylic acid hydrochloride
CID 45262091
(3R)-1-[4-(3-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145954796
(3R)-1-[4-(4-phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145955992
1-[4-(4-Phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145956371
1-[4-(3-Phenyldiazenylphenyl)but-3-ynyl]piperidine-3-carboxylic acid
CID 145958262

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride (CID 45262197) is (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride is C1C[C@H](CN(C1)CCCCCCCN(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O.Cl.
What is the InChIKey of (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is CMNPQUDGHOYTKQ-VZYDHVRKSA-N. The full InChI is InChI=1S/C25H34N2O2.ClH/c28-25(29)22-13-12-19-26(21-22)18-10-2-1-3-11-20-27(23-14-6-4-7-15-23)24-16-8-5-9-17-24;/h4-9,14-17,22H,1-3,10-13,18-21H2,(H,28,29);1H/t22-;/m1./s1.
What are the key properties of (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 431.00 g/mol, XLogP of not available, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[7-(N-phenylanilino)heptyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).