N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C25H36N2O3 — CID 86972933

IUPACN-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C25H36N2O3/c1-16(2)22(23(29)26-9-3-4-17-5-7-21(28)8-6-17)27-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,16,18-20,22,28H,3-4,9-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFKNYXRVHFHNSFI-UHFFFAOYSA-N
MW412.57 g/mol
LogP3.80
Rot. Bonds8

About N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 86972933) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID86972933
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC NameN-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccc(O)cc1
InChIInChI=1S/C25H36N2O3/c1-16(2)22(23(29)26-9-3-4-17-5-7-21(28)8-6-17)27-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,16,18-20,22,28H,3-4,9-15H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFKNYXRVHFHNSFI-UHFFFAOYSA-N
XLogP3.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-1-oxo-1-(3-phenoxypropylamino)butan-2-yl]adamantane-1-carboxamide
CID 18120290
5-[[2-(adamantane-1-carbonylamino)-3-methylbutanoyl]amino]pentanoic acid
CID 119234600
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24536337
N-[1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24540011
N-[(2R)-3-methyl-1-oxo-1-(2-phenylsulfanylethylamino)butan-2-yl]adamantane-1-carboxamide
CID 9483084
N-[3-methyl-1-oxo-1-(thiophen-3-ylamino)butan-2-yl]adamantane-1-carboxamide
CID 136526541
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
N-[(2R)-1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 9374837
N-[(2R)-1-[[4-(difluoromethoxy)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 42007831
N-[1-[[4-(cyclopropanecarbonylamino)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 24682816
N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide;hydrochloride
CID 120944419
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 86972933) is N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCCCc1ccc(O)cc1.
What is the InChIKey of N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is FKNYXRVHFHNSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-16(2)22(23(29)26-9-3-4-17-5-7-21(28)8-6-17)27-24(30)25-13-18-10-19(14-25)12-20(11-18)15-25/h5-8,16,18-20,22,28H,3-4,9-15H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 412.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-hydroxyphenyl)propylamino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 86972933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).