1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea

C33H48N4O2 — CID 3352396

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1NC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C33H48N4O2/c1-21-6-7-24(34-26(38)36-32-13-22-9-28(2,17-32)15-29(3,10-22)18-32)8-25(21)35-27(39)37-33-14-23-11-30(4,19-33)16-31(5,12-23)20-33/h6-8,22-23H,9-20H2,1-5H3,(H2,34,36,38)(H2,35,37,39)
InChIKeyUKWPNEGKRAFKFC-UHFFFAOYSA-N
MW532.77 g/mol
LogP7.74
Rot. Bonds4

About 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea

1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea (PubChem CID 3352396) has the molecular formula C33H48N4O2 and a molecular weight of 532.77 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
PubChem CID3352396
Molecular FormulaC33H48N4O2
Molecular Weight532.77 g/mol
Exact Mass532.38
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1NC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C33H48N4O2/c1-21-6-7-24(34-26(38)36-32-13-22-9-28(2,17-32)15-29(3,10-22)18-32)8-25(21)35-27(39)37-33-14-23-11-30(4,19-33)16-31(5,12-23)20-33/h6-8,22-23H,9-20H2,1-5H3,(H2,34,36,38)(H2,35,37,39)
InChIKeyUKWPNEGKRAFKFC-UHFFFAOYSA-N
XLogP7.74
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenyl)-3-[(3R,5R)-3,5-dimethyl-1-adamantyl]urea
CID 98157418
1-[4-(4-aminopiperidine-1-carbonyl)phenyl]-3-[(3R,5S)-3,5-dimethyl-1-adamantyl]urea
CID 175461156
4-[[(3S,5R)-3,5-dimethyl-1-adamantyl]carbamoylamino]-N-[9-(hydroxyamino)-9-oxononyl]benzamide
CID 175800776
1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea
CID 176882012
1-(1-adamantyl)-3-(4-bromo-3-methylphenyl)urea
CID 108896079
1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 166594854
N-[1-[4-[(3,5-dimethyl-1-adamantyl)carbamoylamino]benzoyl]piperidin-4-yl]propanamide
CID 156780893
1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
CID 123491202
N-(3-acetamido-4-methylphenyl)-4-methylpiperidine-4-carboxamide
CID 63121630
2-chloro-N-(3,5-dimethyl-1-adamantyl)propanamide
CID 79999964
N-(3,5-dimethyl-1-adamantyl)-2-iodoacetamide
CID 4606569
1-[(3,5-dimethyl-1-adamantyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 79987587

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea (CID 3352396) is 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea is Cc1ccc(NC(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)cc1NC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea?
The InChIKey is UKWPNEGKRAFKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O2/c1-21-6-7-24(34-26(38)36-32-13-22-9-28(2,17-32)15-29(3,10-22)18-32)8-25(21)35-27(39)37-33-14-23-11-30(4,19-33)16-31(5,12-23)20-33/h6-8,22-23H,9-20H2,1-5H3,(H2,34,36,38)(H2,35,37,39).
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea?
1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea has a molecular weight of 532.77 g/mol, XLogP of 7.74, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-[3-[(3,5-dimethyl-1-adamantyl)carbamoylamino]-4-methylphenyl]urea is sourced from PubChem (CID 3352396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).