2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine

C36H43ClN6O2 — CID 158646526

IUPAC2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine
SMILESClCc1cccnc1NC1CCN(Cc2ccccc2)CC1.O=C(O)c1cccnc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22ClN3.C18H21N3O2/c19-13-16-7-4-10-20-18(16)21-17-8-11-22(12-9-17)14-15-5-2-1-3-6-15;22-18(23)16-7-4-10-19-17(16)20-15-8-11-21(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,17H,8-9,11-14H2,(H,20,21);1-7,10,15H,8-9,11-13H2,(H,19,20)(H,22,23)
InChIKeyIBAQKUZDGQSMDD-UHFFFAOYSA-N
MW627.23 g/mol
LogP6.75
Rot. Bonds10

About 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine

2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine (PubChem CID 158646526) has the molecular formula C36H43ClN6O2 and a molecular weight of 627.23 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine
PubChem CID158646526
Molecular FormulaC36H43ClN6O2
Molecular Weight627.23 g/mol
Exact Mass626.31
IUPAC Name2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine
SMILESClCc1cccnc1NC1CCN(Cc2ccccc2)CC1.O=C(O)c1cccnc1NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22ClN3.C18H21N3O2/c19-13-16-7-4-10-20-18(16)21-17-8-11-22(12-9-17)14-15-5-2-1-3-6-15;22-18(23)16-7-4-10-19-17(16)20-15-8-11-21(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,17H,8-9,11-14H2,(H,20,21);1-7,10,15H,8-9,11-13H2,(H,19,20)(H,22,23)
InChIKeyIBAQKUZDGQSMDD-UHFFFAOYSA-N
XLogP6.75
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.23
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Copper, tetrakis(mu-(2-((3-trifluoromethyl)phenyl)amino)-3-pyridinecarboxylate-O:O')di-, (cu-Cu)-
CID 85470839
4-Pyridin-4-ylpyridine;bis(2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid)
CID 139147798
Bis(3-pyridinemethanol-N(1))bis(2-((3-(trifluoromethyl)phenyl)amino)-3-pyridinecarboxylato-N(2),O(3))copper
CID 148128
2-[({2-[4-(2-Methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amino]nicotinic acid
CID 56741857
2-[({2-[Benzyl(methyl)amino]pyridin-3-yl}methyl)amino]nicotinic acid
CID 56752214
5-Chloro-6-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
CID 136552683
2-[[1-(Pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
CID 136552684
2-[4-[2-[Bis(4-fluorophenyl)methylamino]ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 18348690
2-[4-[[4-(Trifluoromethyl)phenyl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 57898588
6-[4-({[6-(3-Fluorophenyl)pyridin-3-yl]carbonyl}amino)piperidin-1-yl]nicotinic acid
CID 59743979
5-Chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
CID 66838977
6-[4-[6-(3-Chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 66839054

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine (CID 158646526) is 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine is ClCc1cccnc1NC1CCN(Cc2ccccc2)CC1.O=C(O)c1cccnc1NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine?
The InChIKey is IBAQKUZDGQSMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3.C18H21N3O2/c19-13-16-7-4-10-20-18(16)21-17-8-11-22(12-9-17)14-15-5-2-1-3-6-15;22-18(23)16-7-4-10-19-17(16)20-15-8-11-21(12-9-15)13-14-5-2-1-3-6-14/h1-7,10,17H,8-9,11-14H2,(H,20,21);1-7,10,15H,8-9,11-13H2,(H,19,20)(H,22,23).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine?
2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine has a molecular weight of 627.23 g/mol, XLogP of 6.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carboxylic acid;N-(1-benzylpiperidin-4-yl)-3-(chloromethyl)pyridin-2-amine is sourced from PubChem (CID 158646526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).