1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea

C24H34N4O2 — CID 121440834

IUPAC1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea
SMILESNN(C(=O)NCC1CCN(C(=O)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N4O2/c25-28(24-13-18-10-19(14-24)12-20(11-18)15-24)23(30)26-16-17-6-8-27(9-7-17)22(29)21-4-2-1-3-5-21/h1-5,17-20H,6-16,25H2,(H,26,30)
InChIKeyUNGCOTVHIXIANW-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.39
Rot. Bonds4

About 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea

1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea (PubChem CID 121440834) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea
PubChem CID121440834
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea
SMILESNN(C(=O)NCC1CCN(C(=O)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N4O2/c25-28(24-13-18-10-19(14-24)12-20(11-18)15-24)23(30)26-16-17-6-8-27(9-7-17)22(29)21-4-2-1-3-5-21/h1-5,17-20H,6-16,25H2,(H,26,30)
InChIKeyUNGCOTVHIXIANW-UHFFFAOYSA-N
XLogP3.39
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(methylaminomethyl)piperidin-1-yl]-phenylmethanone
CID 22983162
(2S,5R)-5-(aminomethyl)-N-[(1-benzoylpiperidin-4-yl)methyl]oxolane-2-carboxamide
CID 120794252
2-amino-N-[(1-benzoylpiperidin-4-yl)methyl]-3-methoxypropanamide;hydrochloride
CID 120990471
3-(1-benzoylpiperidin-4-yl)-N-(cyclohexylmethyl)propanamide
CID 91913388
2-[4-[[2-(1-adamantyl)hydrazinyl]methyl]piperidine-1-carbonyl]benzoic acid
CID 121440841
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-[5-[(1-benzoylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]benzoic acid
CID 142738667
N-[(1-benzoylpiperidin-4-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 136527096
[4-[2-(azetidin-3-yl)ethyl]piperidin-1-yl]-phenylmethanone
CID 90953914
ethyl [4-[4-[[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930212
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-2,2-dimethylpropanamide
CID 46378993
[4-[(2,3-dihydro-1,4-benzoxathiin-2-ylmethylamino)methyl]piperidin-1-yl]-phenylmethanone
CID 67821613

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea (CID 121440834) is 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea is NN(C(=O)NCC1CCN(C(=O)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea?
The InChIKey is UNGCOTVHIXIANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c25-28(24-13-18-10-19(14-24)12-20(11-18)15-24)23(30)26-16-17-6-8-27(9-7-17)22(29)21-4-2-1-3-5-21/h1-5,17-20H,6-16,25H2,(H,26,30).
What are the key properties of 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea?
1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea has a molecular weight of 410.56 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1-amino-3-[(1-benzoylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 121440834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).