[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate

C22H30N2O3 — CID 55372437

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCC(OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N2O3/c1-13(21(25)23-18-4-6-19(7-5-18)24(2)3)27-22(26)20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20H,8-12H2,1-3H3,(H,23,25)
InChIKeyFPUCEQBXVPAPEE-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.70
Rot. Bonds5

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate (PubChem CID 55372437) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
PubChem CID55372437
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCC(OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C22H30N2O3/c1-13(21(25)23-18-4-6-19(7-5-18)24(2)3)27-22(26)20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20H,8-12H2,1-3H3,(H,23,25)
InChIKeyFPUCEQBXVPAPEE-UHFFFAOYSA-N
XLogP3.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372419
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519609
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519254
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51454559
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899080
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] furan-3-carboxylate
CID 42923579
N-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenoxy)propanamide
CID 53267102
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 8519571
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234

Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate (CID 55372437) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate is CC(OC(=O)C1C2CC3CC(C2)CC1C3)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
The InChIKey is FPUCEQBXVPAPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-13(21(25)23-18-4-6-19(7-5-18)24(2)3)27-22(26)20-16-9-14-8-15(11-16)12-17(20)10-14/h4-7,13-17,20H,8-12H2,1-3H3,(H,23,25).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate is sourced from PubChem (CID 55372437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).