N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide

C23H33N3O2 — CID 18168798

IUPACN-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(NC(=O)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)c1cccnc1
InChIInChI=1S/C23H33N3O2/c1-14(2)20(21(27)25-15(3)19-5-4-6-24-13-19)26-22(28)23-10-16-7-17(11-23)9-18(8-16)12-23/h4-6,13-18,20H,7-12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyOKDBUVRFWGHQBI-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.62
Rot. Bonds6

About N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide

N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide (PubChem CID 18168798) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide
PubChem CID18168798
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(NC(=O)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)c1cccnc1
InChIInChI=1S/C23H33N3O2/c1-14(2)20(21(27)25-15(3)19-5-4-6-24-13-19)26-22(28)23-10-16-7-17(11-23)9-18(8-16)12-23/h4-6,13-18,20H,7-12H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyOKDBUVRFWGHQBI-UHFFFAOYSA-N
XLogP3.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]benzamide
CID 18168796
1-(1-pyridin-3-ylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62095230
1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
CID 23355090
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
2-bromo-3-methyl-N-(1-pyridin-3-ylethyl)butanamide
CID 43523148
2-bromo-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81404667
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
(2R)-2-amino-3,3-dimethyl-N-(1-pyridin-3-ylethyl)butanamide
CID 103928477

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide (CID 18168798) is N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide is CC(NC(=O)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C)c1cccnc1.
What is the InChIKey of N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide?
The InChIKey is OKDBUVRFWGHQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-14(2)20(21(27)25-15(3)19-5-4-6-24-13-19)26-22(28)23-10-16-7-17(11-23)9-18(8-16)12-23/h4-6,13-18,20H,7-12H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide?
N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 18168798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).