N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C23H37N3O2 — CID 119459240

IUPACN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C23H37N3O2/c1-13(2)20(21(27)25-19-8-17-3-4-18(9-19)24-17)26-22(28)23-10-14-5-15(11-23)7-16(6-14)12-23/h13-20,24H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNKVDCJNCCHHOFU-UHFFFAOYSA-N
MW387.57 g/mol
LogP2.74
Rot. Bonds5

About N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 119459240) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID119459240
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC NameN-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CC2CCC(C1)N2
InChIInChI=1S/C23H37N3O2/c1-13(2)20(21(27)25-19-8-17-3-4-18(9-19)24-17)26-22(28)23-10-14-5-15(11-23)7-16(6-14)12-23/h13-20,24H,3-12H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyNKVDCJNCCHHOFU-UHFFFAOYSA-N
XLogP2.74
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-methyl-1-[(3-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120554576
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-(3-methylbutanoylamino)butanamide;hydrochloride
CID 119459369
N-[1-(butan-2-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 51175307
(2S)-N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[(2-methoxyacetyl)amino]-3-methylbutanamide;hydrochloride
CID 119457328
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide;hydrochloride
CID 119459362
N-[1-[(2-amino-1-cyclopropylethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 119617406
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120944419
N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 39910717
N-[1-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 78808872
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 119456473
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119455708

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 119459240) is N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC1CC2CCC(C1)N2.
What is the InChIKey of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is NKVDCJNCCHHOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-13(2)20(21(27)25-19-8-17-3-4-18(9-19)24-17)26-22(28)23-10-14-5-15(11-23)7-16(6-14)12-23/h13-20,24H,3-12H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 387.57 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 119459240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).