N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C20H28N4O — CID 57253685

IUPACN-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)N1CC2CC(CN(C(=O)NCCc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C20H28N4O/c1-15(2)23-11-18-9-19(12-23)14-24(13-18)20(25)22-8-7-16-3-5-17(10-21)6-4-16/h3-6,15,18-19H,7-9,11-14H2,1-2H3,(H,22,25)
InChIKeySJUSCNDJXZWQKR-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.47
Rot. Bonds4

About N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 57253685) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID57253685
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCC(C)N1CC2CC(CN(C(=O)NCCc3ccc(C#N)cc3)C2)C1
InChIInChI=1S/C20H28N4O/c1-15(2)23-11-18-9-19(12-23)14-24(13-18)20(25)22-8-7-16-3-5-17(10-21)6-4-16/h3-6,15,18-19H,7-9,11-14H2,1-2H3,(H,22,25)
InChIKeySJUSCNDJXZWQKR-UHFFFAOYSA-N
XLogP2.47
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128
2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
2-[1-[2-(4-chlorophenyl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682965
N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide
CID 145433441
(3R,4R)-3-N,4-N-bis[2-(4-cyanophenyl)ethyl]pyrrolidine-3,4-dicarboxamide
CID 154961395
trans-(1S,3S)-N-[2-(4-cyanophenyl)ethyl]-3-hydroxycyclopentane-1-carboxamide
CID 158144614
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
2-[1-(2-pyridin-4-ylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682944
N-[2-(4-ethoxyphenyl)ethyl]-3,9-dioxa-7-azabicyclo[3.3.1]nonane-7-carboxamide
CID 138011265
N-[2-[3-(4-cyanophenyl)propanoylamino]ethyl]-2-methylpropanamide
CID 33121519
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 57253685) is N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is CC(C)N1CC2CC(CN(C(=O)NCCc3ccc(C#N)cc3)C2)C1.
What is the InChIKey of N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is SJUSCNDJXZWQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15(2)23-11-18-9-19(12-23)14-24(13-18)20(25)22-8-7-16-3-5-17(10-21)6-4-16/h3-6,15,18-19H,7-9,11-14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanophenyl)ethyl]-7-propan-2-yl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 57253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).