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

C25H36N2O3 — CID 18120290

IUPACN-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-17(2)22(23(28)26-9-6-10-30-21-7-4-3-5-8-21)27-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-5,7-8,17-20,22H,6,9-16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeySKGOPQPQEZCHKP-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.93
Rot. Bonds9

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

N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide (PubChem CID 18120290) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
PubChem CID18120290
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCOc1ccccc1
InChIInChI=1S/C25H36N2O3/c1-17(2)22(23(28)26-9-6-10-30-21-7-4-3-5-8-21)27-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-5,7-8,17-20,22H,6,9-16H2,1-2H3,(H,26,28)(H,27,29)
InChIKeySKGOPQPQEZCHKP-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 86972933
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
N-[(2R)-1-[[2-(diethylaminomethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 27335659
N-[2-(3-phenoxypropanoylamino)ethyl]adamantane-1-carboxamide
CID 108542343
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
CID 40820882

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide (CID 18120290) is N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCOc1ccccc1.
What is the InChIKey of N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide?
The InChIKey is SKGOPQPQEZCHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-17(2)22(23(28)26-9-6-10-30-21-7-4-3-5-8-21)27-24(29)25-14-18-11-19(15-25)13-20(12-18)16-25/h3-5,7-8,17-20,22H,6,9-16H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide?
N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 3.93, 9 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-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 18120290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).