N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide

C25H36ClN3O — CID 18381571

IUPACN-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
SMILESNC1CCN(CCc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C25H36ClN3O/c26-23-2-1-17(3-6-29-7-4-21(27)5-8-29)12-22(23)24(30)28-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-2,12,18-21H,3-11,13-16,27H2,(H,28,30)
InChIKeyPJZHXNLMVZMWGN-UHFFFAOYSA-N
MW430.04 g/mol
LogP4.25
Rot. Bonds6

About N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide

N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide (PubChem CID 18381571) has the molecular formula C25H36ClN3O and a molecular weight of 430.04 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
PubChem CID18381571
Molecular FormulaC25H36ClN3O
Molecular Weight430.04 g/mol
Exact Mass429.25
IUPAC NameN-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide
SMILESNC1CCN(CCc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1
InChIInChI=1S/C25H36ClN3O/c26-23-2-1-17(3-6-29-7-4-21(27)5-8-29)12-22(23)24(30)28-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-2,12,18-21H,3-11,13-16,27H2,(H,28,30)
InChIKeyPJZHXNLMVZMWGN-UHFFFAOYSA-N
XLogP4.25
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.04
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide (CID 18381571) is N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide is NC1CCN(CCc2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)CC1.
What is the InChIKey of N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide?
The InChIKey is PJZHXNLMVZMWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O/c26-23-2-1-17(3-6-29-7-4-21(27)5-8-29)12-22(23)24(30)28-16-25-13-18-9-19(14-25)11-20(10-18)15-25/h1-2,12,18-21H,3-11,13-16,27H2,(H,28,30).
What are the key properties of N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide?
N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide has a molecular weight of 430.04 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-[2-(4-aminopiperidin-1-yl)ethyl]-2-chlorobenzamide is sourced from PubChem (CID 18381571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).