N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide

C25H30N4O2 — CID 11524559

IUPACN-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
SMILESCC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-20(30)29(15-22-5-3-2-4-6-22)12-11-27-16-24-18-28(19-25(17-27)31-24)14-23-9-7-21(13-26)8-10-23/h2-10,24-25H,11-12,14-19H2,1H3
InChIKeyXDGJDRSZXJGSSA-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.49
Rot. Bonds7

About N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide

N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide (PubChem CID 11524559) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
PubChem CID11524559
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC NameN-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
SMILESCC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1
InChIInChI=1S/C25H30N4O2/c1-20(30)29(15-22-5-3-2-4-6-22)12-11-27-16-24-18-28(19-25(17-27)31-24)14-23-9-7-21(13-26)8-10-23/h2-10,24-25H,11-12,14-19H2,1H3
InChIKeyXDGJDRSZXJGSSA-UHFFFAOYSA-N
XLogP2.49
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
CID 11582872
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
CID 68519084
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
(2S)-N-benzyl-2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-ethylpropanamide
CID 9399043
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
CID 67096432
1-benzyl-4-(4-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 75217583
4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69401625

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide?
The IUPAC name of N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide (CID 11524559) is N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide.
What is the SMILES notation for N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide?
The canonical SMILES for N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide is CC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide?
The InChIKey is XDGJDRSZXJGSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-20(30)29(15-22-5-3-2-4-6-22)12-11-27-16-24-18-28(19-25(17-27)31-24)14-23-9-7-21(13-26)8-10-23/h2-10,24-25H,11-12,14-19H2,1H3.
What are the key properties of N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide?
N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide is sourced from PubChem (CID 11524559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).