5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid

C61H78BrN9O6 — CID 160639456

IUPAC5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)C1CCCN(c2ccc(NCc3cccc(C)c3)nc2)C1.CCOC(=O)C1CCCNC1.Cc1cccc(CNc2ccc(Br)cn2)c1.Cc1cccc(CNc2ccc(N3CCCC(C(=O)O)C3)cn2)c1
InChIInChI=1S/C21H27N3O2.C19H23N3O2.C13H13BrN2.C8H15NO2/c1-3-26-21(25)18-8-5-11-24(15-18)19-9-10-20(23-14-19)22-13-17-7-4-6-16(2)12-17;1-14-4-2-5-15(10-14)11-20-18-8-7-17(12-21-18)22-9-3-6-16(13-22)19(23)24;1-10-3-2-4-11(7-10)8-15-13-6-5-12(14)9-16-13;1-2-11-8(10)7-4-3-5-9-6-7/h4,6-7,9-10,12,14,18H,3,5,8,11,13,15H2,1-2H3,(H,22,23);2,4-5,7-8,10,12,16H,3,6,9,11,13H2,1H3,(H,20,21)(H,23,24);2-7,9H,8H2,1H3,(H,15,16);7,9H,2-6H2,1H3
InChIKeyRIZBKJFVPNEJAP-UHFFFAOYSA-N
MW1113.26 g/mol
LogP11.40
Rot. Bonds16

About 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid

5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 160639456) has the molecular formula C61H78BrN9O6 and a molecular weight of 1113.26 g/mol. Its IUPAC name is 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid
PubChem CID160639456
Molecular FormulaC61H78BrN9O6
Molecular Weight1113.26 g/mol
Exact Mass1111.53
IUPAC Name5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)C1CCCN(c2ccc(NCc3cccc(C)c3)nc2)C1.CCOC(=O)C1CCCNC1.Cc1cccc(CNc2ccc(Br)cn2)c1.Cc1cccc(CNc2ccc(N3CCCC(C(=O)O)C3)cn2)c1
InChIInChI=1S/C21H27N3O2.C19H23N3O2.C13H13BrN2.C8H15NO2/c1-3-26-21(25)18-8-5-11-24(15-18)19-9-10-20(23-14-19)22-13-17-7-4-6-16(2)12-17;1-14-4-2-5-15(10-14)11-20-18-8-7-17(12-21-18)22-9-3-6-16(13-22)19(23)24;1-10-3-2-4-11(7-10)8-15-13-6-5-12(14)9-16-13;1-2-11-8(10)7-4-3-5-9-6-7/h4,6-7,9-10,12,14,18H,3,5,8,11,13,15H2,1-2H3,(H,22,23);2,4-5,7-8,10,12,16H,3,6,9,11,13H2,1H3,(H,20,21)(H,23,24);2-7,9H,8H2,1H3,(H,15,16);7,9H,2-6H2,1H3
InChIKeyRIZBKJFVPNEJAP-UHFFFAOYSA-N
XLogP11.40
TPSA183.17 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.26
LogP ≤ 511.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid (CID 160639456) is 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid is CCOC(=O)C1CCCN(c2ccc(NCc3cccc(C)c3)nc2)C1.CCOC(=O)C1CCCNC1.Cc1cccc(CNc2ccc(Br)cn2)c1.Cc1cccc(CNc2ccc(N3CCCC(C(=O)O)C3)cn2)c1.
What is the InChIKey of 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is RIZBKJFVPNEJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.C19H23N3O2.C13H13BrN2.C8H15NO2/c1-3-26-21(25)18-8-5-11-24(15-18)19-9-10-20(23-14-19)22-13-17-7-4-6-16(2)12-17;1-14-4-2-5-15(10-14)11-20-18-8-7-17(12-21-18)22-9-3-6-16(13-22)19(23)24;1-10-3-2-4-11(7-10)8-15-13-6-5-12(14)9-16-13;1-2-11-8(10)7-4-3-5-9-6-7/h4,6-7,9-10,12,14,18H,3,5,8,11,13,15H2,1-2H3,(H,22,23);2,4-5,7-8,10,12,16H,3,6,9,11,13H2,1H3,(H,20,21)(H,23,24);2-7,9H,8H2,1H3,(H,15,16);7,9H,2-6H2,1H3.
What are the key properties of 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid?
5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid has a molecular weight of 1113.26 g/mol, XLogP of 11.40, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methylphenyl)methyl]pyridin-2-amine;ethyl 1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylate;ethyl piperidine-3-carboxylate;1-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 160639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).