2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

C20H25N5O4 — CID 68925665

IUPAC2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(C#N)c1
InChIInChI=1S/C20H25N5O4/c21-9-15-2-3-19(16(8-15)10-22)28-7-1-5-24-11-17-13-25(6-4-23-20(26)27)14-18(12-24)29-17/h2-3,8,17-18,23H,1,4-7,11-14H2,(H,26,27)
InChIKeyZRDZPQKTNTYEIU-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.85
Rot. Bonds8

About 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (PubChem CID 68925665) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
PubChem CID68925665
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(C#N)c1
InChIInChI=1S/C20H25N5O4/c21-9-15-2-3-19(16(8-15)10-22)28-7-1-5-24-11-17-13-25(6-4-23-20(26)27)14-18(12-24)29-17/h2-3,8,17-18,23H,1,4-7,11-14H2,(H,26,27)
InChIKeyZRDZPQKTNTYEIU-UHFFFAOYSA-N
XLogP0.85
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925723
2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096712
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
CID 25001749
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 11597831
N-[2-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3,4-difluorobenzamide
CID 69401536
2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-(2-phenylethyl)acetamide
CID 24997929
4-[2-[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethoxy]-3-fluorobenzonitrile;hydrochloride
CID 68523591
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
3-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl-methylcarbamic acid
CID 68928742
N-[2-[7-[3-(4-cyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-1-methylimidazole-4-sulfonamide
CID 11691395
N-[(4-cyanophenyl)methyl]-2-[7-[3-(3,5-difluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 24998241

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (CID 68925665) is 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is N#Cc1ccc(OCCCN2CC3CN(CCNC(=O)O)CC(C2)O3)c(C#N)c1.
What is the InChIKey of 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The InChIKey is ZRDZPQKTNTYEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c21-9-15-2-3-19(16(8-15)10-22)28-7-1-5-24-11-17-13-25(6-4-23-20(26)27)14-18(12-24)29-17/h2-3,8,17-18,23H,1,4-7,11-14H2,(H,26,27).
What are the key properties of 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid has a molecular weight of 399.45 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is sourced from PubChem (CID 68925665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).