3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea

C39H48N4O2 — CID 98442072

IUPAC3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
SMILESC[C@@H](c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H48N4O2/c1-29(33-11-5-2-6-12-33)43(38(45)40-39-26-30-23-31(27-39)25-32(24-30)28-39)18-17-36(44)41-19-21-42(22-20-41)37(34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-16,29-32,37H,17-28H2,1H3,(H,40,45)/t29-,30?,31?,32?,39?/m0/s1
InChIKeyVZSCUFKYANCMJS-PHPYJFGCSA-N
MW604.84 g/mol
LogP7.05
Rot. Bonds9

About 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea

3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea (PubChem CID 98442072) has the molecular formula C39H48N4O2 and a molecular weight of 604.84 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
PubChem CID98442072
Molecular FormulaC39H48N4O2
Molecular Weight604.84 g/mol
Exact Mass604.38
IUPAC Name3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea
SMILESC[C@@H](c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H48N4O2/c1-29(33-11-5-2-6-12-33)43(38(45)40-39-26-30-23-31(27-39)25-32(24-30)28-39)18-17-36(44)41-19-21-42(22-20-41)37(34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-16,29-32,37H,17-28H2,1H3,(H,40,45)/t29-,30?,31?,32?,39?/m0/s1
InChIKeyVZSCUFKYANCMJS-PHPYJFGCSA-N
XLogP7.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea with MolForge

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Related Compounds

1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-(4-bromophenyl)-1-(1-phenylethyl)urea
CID 42699151
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)nonanamide
CID 4310878
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-3,7-dimethylbicyclo[3.3.1]nonane-3-carboxamide
CID 144527604
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 42698898
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118911
1-(4-benzhydrylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 52894453
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(1-phenylethyl)acetamide
CID 113118967
(Z)-3-(1-adamantylamino)-2-(4-benzhydrylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108832696
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea?
The IUPAC name of 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea (CID 98442072) is 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea is C[C@@H](c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea?
The InChIKey is VZSCUFKYANCMJS-PHPYJFGCSA-N. The full InChI is InChI=1S/C39H48N4O2/c1-29(33-11-5-2-6-12-33)43(38(45)40-39-26-30-23-31(27-39)25-32(24-30)28-39)18-17-36(44)41-19-21-42(22-20-41)37(34-13-7-3-8-14-34)35-15-9-4-10-16-35/h2-16,29-32,37H,17-28H2,1H3,(H,40,45)/t29-,30?,31?,32?,39?/m0/s1.
What are the key properties of 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea?
3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea has a molecular weight of 604.84 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-1-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 98442072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).