2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

C24H29N3O2 — CID 131923030

IUPAC2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESO=C(Cc1ccc(CO)cc1)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C24H29N3O2/c28-15-19-8-6-18(7-9-19)12-22(29)25-23-20-13-26-10-11-27(14-20)17-24(23,16-26)21-4-2-1-3-5-21/h1-9,20,23,28H,10-17H2,(H,25,29)
InChIKeyLHMPLJVRIFYCLK-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.41
Rot. Bonds5

About 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (PubChem CID 131923030) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
PubChem CID131923030
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESO=C(Cc1ccc(CO)cc1)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3
InChIInChI=1S/C24H29N3O2/c28-15-19-8-6-18(7-9-19)12-22(29)25-23-20-13-26-10-11-27(14-20)17-24(23,16-26)21-4-2-1-3-5-21/h1-9,20,23,28H,10-17H2,(H,25,29)
InChIKeyLHMPLJVRIFYCLK-UHFFFAOYSA-N
XLogP1.41
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
3-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131912111
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-3-(1,2,4-triazol-1-yl)propanamide
CID 118792092
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131936378
3-(2-oxo-3H-benzimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131921636
3-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)thiophene-2-carboxamide
CID 91835034
4-chloro-1,3-dimethyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-5-carboxamide
CID 131940808
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131937778

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The IUPAC name of 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (CID 131923030) is 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is O=C(Cc1ccc(CO)cc1)NC1C2CN3CCN(C2)CC1(c1ccccc1)C3.
What is the InChIKey of 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The InChIKey is LHMPLJVRIFYCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c28-15-19-8-6-18(7-9-19)12-22(29)25-23-20-13-26-10-11-27(14-20)17-24(23,16-26)21-4-2-1-3-5-21/h1-9,20,23,28H,10-17H2,(H,25,29).
What are the key properties of 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide has a molecular weight of 391.52 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is sourced from PubChem (CID 131923030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).