[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate

C23H32N2O3 — CID 9017860

IUPAC[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(CCCNC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-25(20-6-3-2-4-7-20)9-5-8-24-21(26)16-28-22(27)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-4,6-7,17-19H,5,8-16H2,1H3,(H,24,26)
InChIKeyAYRIADHCOXVCIZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.39
Rot. Bonds8

About [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 9017860) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID9017860
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCN(CCCNC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C23H32N2O3/c1-25(20-6-3-2-4-7-20)9-5-8-24-21(26)16-28-22(27)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-4,6-7,17-19H,5,8-16H2,1H3,(H,24,26)
InChIKeyAYRIADHCOXVCIZ-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]adamantane-1-carboxamide
CID 18110928
3-amino-3-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 64685522
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] adamantane-1-carboxylate
CID 7434274
3-amino-N-[3-(N-methylanilino)propyl]butanamide
CID 60835666
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] adamantane-1-carboxylate
CID 4526537
N-[3-(N-methylanilino)propyl]pentanamide
CID 78799629
N-butyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 60693948
N-[(2S)-3-methyl-1-[2-(N-methylanilino)ethylamino]-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 30664132
(1R,3S,5R,7R)-3-ethyl-5-hydroxy-N-[3-(N-methylanilino)propyl]adamantane-1-carboxamide
CID 98305706
1-amino-N-[3-(N-methylanilino)propyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119831631
2-[methyl-[3-(N-methylanilino)propylcarbamoyl]amino]acetic acid
CID 43135762
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175

Frequently Asked Questions

What is the IUPAC name of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 9017860) is [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate is CN(CCCNC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is AYRIADHCOXVCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-25(20-6-3-2-4-7-20)9-5-8-24-21(26)16-28-22(27)23-13-17-10-18(14-23)12-19(11-17)15-23/h2-4,6-7,17-19H,5,8-16H2,1H3,(H,24,26).
What are the key properties of [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(N-methylanilino)propylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 9017860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).