1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea

C22H33N3O — CID 3424493

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)NCCN(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)21-11-17-10-18(12-21)14-22(13-17,15-21)24-20(26)23-8-9-25(2)3/h4-7,17-18H,8-15H2,1-3H3,(H2,23,24,26)
InChIKeySBUSMVQQRPYJAD-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.45
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea

1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea (PubChem CID 3424493) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
PubChem CID3424493
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea
SMILESCc1ccc(C23CC4CC(CC(NC(=O)NCCN(C)C)(C4)C2)C3)cc1
InChIInChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)21-11-17-10-18(12-21)14-22(13-17,15-21)24-20(26)23-8-9-25(2)3/h4-7,17-18H,8-15H2,1-3H3,(H2,23,24,26)
InChIKeySBUSMVQQRPYJAD-UHFFFAOYSA-N
XLogP3.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-Adamantyl)-3-(3-phenylpropyl)urea
CID 2982952
1-adamantan-1-yl-3-((R)-1-phenyl-ethyl)-urea
CID 44419692
3-Benzyl-piperidine-1-carboxylic acid adamantan-2-ylamide
CID 46231437
N-(2-adamantyl)-4-phenylpiperidine-1-carboxamide
CID 46231441
N-adamantanyl{[2-(4-fluorophenyl)ethyl]amino}carboxamide
CID 2982729
1-(1-Adamantyl)-3-benzylurea
CID 3758167
1-(2-Adamantyl)-3-(2-phenylethyl)urea
CID 23582678
1-Adamantan-1-yl-3-(1-benzyl-piperidin-4-ylmethyl)-urea
CID 24849909
1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(1-adamantyl)urea
CID 151276071
4-methyl-N-[3-(4-methylphenyl)-1-adamantyl]-1-piperazinecarboxamide
CID 2946759
1-(1-Adamantyl)-3-[(4-methylphenyl)methyl]urea
CID 5237347
1-Adamantan-1-yl-3-[4-(4-fluorobenzyl)cyclohexyl]urea
CID 16756509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea (CID 3424493) is 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea is Cc1ccc(C23CC4CC(CC(NC(=O)NCCN(C)C)(C4)C2)C3)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
The InChIKey is SBUSMVQQRPYJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O/c1-16-4-6-19(7-5-16)21-11-17-10-18(12-21)14-22(13-17,15-21)24-20(26)23-8-9-25(2)3/h4-7,17-18H,8-15H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea?
1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea has a molecular weight of 355.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-(4-methylphenyl)-1-adamantyl]urea is sourced from PubChem (CID 3424493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).