N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide

C23H32ClN3O — CID 10046647

IUPACN-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl
InChIInChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)
InChIKeyVGXCGVFXXLXIIY-UHFFFAOYSA-N
MW401.98 g/mol
LogP3.69
Rot. Bonds5

About N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide

N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide (PubChem CID 10046647) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide
PubChem CID10046647
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl
InChIInChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28)
InChIKeyVGXCGVFXXLXIIY-UHFFFAOYSA-N
XLogP3.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.98
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide (CID 10046647) is N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide?
The InChIKey is VGXCGVFXXLXIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O/c24-21-2-1-16(14-27-5-3-25-4-6-27)10-20(21)22(28)26-15-23-11-17-7-18(12-23)9-19(8-17)13-23/h1-2,10,17-19,25H,3-9,11-15H2,(H,26,28).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide?
N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide has a molecular weight of 401.98 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 10046647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).