[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate

C32H40N4O4 — CID 68839960

IUPAC[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate
SMILESNC(=O)C12CC3CC(CC(C3)C1C1(C(=O)NCc3ccccc3)CCN(C(=O)OC(N)c3ccccc3)CC1)C2
InChIInChI=1S/C32H40N4O4/c33-27(24-9-5-2-6-10-24)40-30(39)36-13-11-31(12-14-36,29(38)35-20-21-7-3-1-4-8-21)26-25-16-22-15-23(17-25)19-32(26,18-22)28(34)37/h1-10,22-23,25-27H,11-20,33H2,(H2,34,37)(H,35,38)
InChIKeyTYHBLEZJETVDEK-UHFFFAOYSA-N
MW544.70 g/mol
LogP4.11
Rot. Bonds7

About [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate

[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate (PubChem CID 68839960) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate
PubChem CID68839960
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate
SMILESNC(=O)C12CC3CC(CC(C3)C1C1(C(=O)NCc3ccccc3)CCN(C(=O)OC(N)c3ccccc3)CC1)C2
InChIInChI=1S/C32H40N4O4/c33-27(24-9-5-2-6-10-24)40-30(39)36-13-11-31(12-14-36,29(38)35-20-21-7-3-1-4-8-21)26-25-16-22-15-23(17-25)19-32(26,18-22)28(34)37/h1-10,22-23,25-27H,11-20,33H2,(H2,34,37)(H,35,38)
InChIKeyTYHBLEZJETVDEK-UHFFFAOYSA-N
XLogP4.11
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.70
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S,7S)-1-carbamoyl-2-adamantyl] N-benzylcarbamate
CID 91600433
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
[amino(phenyl)methyl] 4-(benzylamino)-2-methylidene-4-oxobutanoate
CID 67843075
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-3-methyl-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 11855444
benzyl 4-(benzylamino)-4-carbamoylpiperidine-1-carboxylate
CID 130516767
1-N-benzyl-1-phenylmethoxycyclopentane-1,3-dicarboxamide
CID 57181447
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4024964
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
[[2-(1-adamantyl)-2,2-dideuterioacetyl]amino] N-benzylcarbamate
CID 72712581
N-benzyladamantane-2-carboxamide
CID 51191471

Frequently Asked Questions

What is the IUPAC name of [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate?
The IUPAC name of [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate (CID 68839960) is [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate.
What is the SMILES notation for [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate?
The canonical SMILES for [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate is NC(=O)C12CC3CC(CC(C3)C1C1(C(=O)NCc3ccccc3)CCN(C(=O)OC(N)c3ccccc3)CC1)C2.
What is the InChIKey of [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate?
The InChIKey is TYHBLEZJETVDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O4/c33-27(24-9-5-2-6-10-24)40-30(39)36-13-11-31(12-14-36,29(38)35-20-21-7-3-1-4-8-21)26-25-16-22-15-23(17-25)19-32(26,18-22)28(34)37/h1-10,22-23,25-27H,11-20,33H2,(H2,34,37)(H,35,38).
What are the key properties of [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate?
[amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate has a molecular weight of 544.70 g/mol, XLogP of 4.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(phenyl)methyl] 4-(benzylcarbamoyl)-4-(1-carbamoyl-2-adamantyl)piperidine-1-carboxylate is sourced from PubChem (CID 68839960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).