1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea

C21H33N5O — CID 119063362

IUPAC1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
SMILESCN(C)CCN(C)C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H33N5O/c1-23(2)9-10-24(3)20(27)22-19-17-13-25-11-12-26(14-17)16-21(19,15-25)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3,(H,22,27)
InChIKeyNNPLMPVPVTXBOO-UHFFFAOYSA-N
MW371.53 g/mol
LogP0.76
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea

1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea (PubChem CID 119063362) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
PubChem CID119063362
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
SMILESCN(C)CCN(C)C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C21H33N5O/c1-23(2)9-10-24(3)20(27)22-19-17-13-25-11-12-26(14-17)16-21(19,15-25)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3,(H,22,27)
InChIKeyNNPLMPVPVTXBOO-UHFFFAOYSA-N
XLogP0.76
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
3-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131912111
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131936378
1-(2-ethylpyrazol-3-yl)-3-[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]urea
CID 97434335
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131921636
1-(difluoromethyl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 131892112

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea (CID 119063362) is 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea is CN(C)CCN(C)C(=O)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea?
The InChIKey is NNPLMPVPVTXBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c1-23(2)9-10-24(3)20(27)22-19-17-13-25-11-12-26(14-17)16-21(19,15-25)18-7-5-4-6-8-18/h4-8,17,19H,9-16H2,1-3H3,(H,22,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea?
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea has a molecular weight of 371.53 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea is sourced from PubChem (CID 119063362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).