N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide

C23H31ClN2O — CID 23729666

IUPACN-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)
InChIKeyNSYQKMCQOMBSNE-UHFFFAOYSA-N
MW386.97 g/mol
LogP4.75
Rot. Bonds4

About N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide

N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide (PubChem CID 23729666) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide
PubChem CID23729666
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27)
InChIKeyNSYQKMCQOMBSNE-UHFFFAOYSA-N
XLogP4.75
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.97
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide (CID 23729666) is N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(C2CCNCC2)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide?
The InChIKey is NSYQKMCQOMBSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c24-21-2-1-19(18-3-5-25-6-4-18)10-20(21)22(27)26-14-23-11-15-7-16(12-23)9-17(8-15)13-23/h1-2,10,15-18,25H,3-9,11-14H2,(H,26,27).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide?
N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide has a molecular weight of 386.97 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-piperidin-4-ylbenzamide is sourced from PubChem (CID 23729666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).