2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide

C22H30BrN3O2 — CID 42894383

IUPAC2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H30BrN3O2/c23-22-10-17-7-18(11-22)9-21(8-17,15-22)12-20(27)25-14-16-1-2-19(24-13-16)26-3-5-28-6-4-26/h1-2,13,17-18H,3-12,14-15H2,(H,25,27)
InChIKeyKEKIMSBLHQZEFS-UHFFFAOYSA-N
MW448.41 g/mol
LogP3.66
Rot. Bonds5

About 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide

2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide (PubChem CID 42894383) has the molecular formula C22H30BrN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide
PubChem CID42894383
Molecular FormulaC22H30BrN3O2
Molecular Weight448.41 g/mol
Exact Mass447.15
IUPAC Name2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide
SMILESO=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H30BrN3O2/c23-22-10-17-7-18(11-22)9-21(8-17,15-22)12-20(27)25-14-16-1-2-19(24-13-16)26-3-5-28-6-4-26/h1-2,13,17-18H,3-12,14-15H2,(H,25,27)
InChIKeyKEKIMSBLHQZEFS-UHFFFAOYSA-N
XLogP3.66
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide;dihydrochloride
CID 119839439
5-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]pentanamide
CID 43167979
(1R)-2,2-dichloro-1-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 42473931
N-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18133630
1-[2-(cyclohexen-1-yl)ethyl]-3-[(6-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 41224373
N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 42474431
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4814345
4-fluoro-N-[2-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-2-oxoethyl]benzamide
CID 17469565
2-methoxy-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 47303387
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
2-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)methylamino]-3-oxopropanoic acid
CID 114897147
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]benzamide
CID 17424871

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide?
The IUPAC name of 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide (CID 42894383) is 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide.
What is the SMILES notation for 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide?
The canonical SMILES for 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide is O=C(CC12CC3CC(CC(Br)(C3)C1)C2)NCc1ccc(N2CCOCC2)nc1.
What is the InChIKey of 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide?
The InChIKey is KEKIMSBLHQZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2/c23-22-10-17-7-18(11-22)9-21(8-17,15-22)12-20(27)25-14-16-1-2-19(24-13-16)26-3-5-28-6-4-26/h1-2,13,17-18H,3-12,14-15H2,(H,25,27).
What are the key properties of 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide?
2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide has a molecular weight of 448.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1-adamantyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]acetamide is sourced from PubChem (CID 42894383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).