N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide

C25H33ClN2O2 — CID 18381510

IUPACN-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCC3(CC2)CO3)ccc1Cl
InChIInChI=1S/C25H33ClN2O2/c26-22-2-1-17(14-28-5-3-25(4-6-28)16-30-25)10-21(22)23(29)27-15-24-11-18-7-19(12-24)9-20(8-18)13-24/h1-2,10,18-20H,3-9,11-16H2,(H,27,29)
InChIKeyAPAUHVQTKAMOLZ-UHFFFAOYSA-N
MW429.00 g/mol
LogP4.65
Rot. Bonds5

About N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide

N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide (PubChem CID 18381510) has the molecular formula C25H33ClN2O2 and a molecular weight of 429.00 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
PubChem CID18381510
Molecular FormulaC25H33ClN2O2
Molecular Weight429.00 g/mol
Exact Mass428.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCC3(CC2)CO3)ccc1Cl
InChIInChI=1S/C25H33ClN2O2/c26-22-2-1-17(14-28-5-3-25(4-6-28)16-30-25)10-21(22)23(29)27-15-24-11-18-7-19(12-24)9-20(8-18)13-24/h1-2,10,18-20H,3-9,11-16H2,(H,27,29)
InChIKeyAPAUHVQTKAMOLZ-UHFFFAOYSA-N
XLogP4.65
TPSA44.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.00
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 25192712
N-(1-adamantylmethyl)-5-[3-(tert-butylamino)propyl]-2-chlorobenzamide
CID 10295424
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-2-chloro-5-(2-piperidin-1-ylethylamino)benzamide
CID 20670036
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
CID 10222654
N-(1-adamantylmethyl)-5-[3-[(2-amino-2-methylpropyl)amino]propyl]-2-chlorobenzamide
CID 10298759
N-(1-adamantylmethyl)-2-chloro-5-[2-[2-(hydroxymethyl)piperazin-1-yl]ethyl]benzamide
CID 18381512

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide (CID 18381510) is N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCC3(CC2)CO3)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide?
The InChIKey is APAUHVQTKAMOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O2/c26-22-2-1-17(14-28-5-3-25(4-6-28)16-30-25)10-21(22)23(29)27-15-24-11-18-7-19(12-24)9-20(8-18)13-24/h1-2,10,18-20H,3-9,11-16H2,(H,27,29).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide?
N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide has a molecular weight of 429.00 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-(1-oxa-6-azaspiro[2.5]octan-6-ylmethyl)benzamide is sourced from PubChem (CID 18381510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).