N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide

C25H37N3O2 — CID 30664132

IUPACN-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN(C)c1ccccc1
InChIInChI=1S/C25H37N3O2/c1-17(2)22(23(29)26-9-10-28(3)21-7-5-4-6-8-21)27-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-8,17-20,22H,9-16H2,1-3H3,(H,26,29)(H,27,30)/t18?,19?,20?,22-,25?/m0/s1
InChIKeyUSZJOASLHAGBQB-LFCNWEHWSA-N
MW411.59 g/mol
LogP3.60
Rot. Bonds8

About N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 30664132) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID30664132
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC NameN-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN(C)c1ccccc1
InChIInChI=1S/C25H37N3O2/c1-17(2)22(23(29)26-9-10-28(3)21-7-5-4-6-8-21)27-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-8,17-20,22H,9-16H2,1-3H3,(H,26,29)(H,27,30)/t18?,19?,20?,22-,25?/m0/s1
InChIKeyUSZJOASLHAGBQB-LFCNWEHWSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 9483084
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CID 18120290
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18110928
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 78798058
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]adamantane-1-carboxamide
CID 60592637
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 30664132) is N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCN(C)c1ccccc1.
What is the InChIKey of N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is USZJOASLHAGBQB-LFCNWEHWSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-17(2)22(23(29)26-9-10-28(3)21-7-5-4-6-8-21)27-24(30)25-14-18-11-19(15-25)13-20(12-18)16-25/h4-8,17-20,22H,9-16H2,1-3H3,(H,26,29)(H,27,30)/t18?,19?,20?,22-,25?/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 411.59 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 30664132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).