(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C15H22N3O+ — CID 8792659

IUPAC(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O/c1-4-18(11-15(19)17-12(2)3)10-14-7-5-13(9-16)6-8-14/h5-8,12H,4,10-11H2,1-3H3,(H,17,19)/p+1
InChIKeyKWBJXQQOYMULNA-UHFFFAOYSA-O
MW260.36 g/mol
LogP0.49
Rot. Bonds6

About (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8792659) has the molecular formula C15H22N3O+ and a molecular weight of 260.36 g/mol. Its IUPAC name is (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8792659
Molecular FormulaC15H22N3O+
Molecular Weight260.36 g/mol
Exact Mass260.18
IUPAC Name(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCC[NH+](CC(=O)NC(C)C)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H21N3O/c1-4-18(11-15(19)17-12(2)3)10-14-7-5-13(9-16)6-8-14/h5-8,12H,4,10-11H2,1-3H3,(H,17,19)/p+1
InChIKeyKWBJXQQOYMULNA-UHFFFAOYSA-O
XLogP0.49
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-cyanophenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 8912475
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
N-(4-cyanophenyl)-N'-propan-2-ylpropanediamide
CID 108940955
2-(4-cyanophenyl)-N-(3-ethylpentan-2-yl)acetamide
CID 55259609
2-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-N-propan-2-ylacetamide
CID 38943951
[2-(tert-butylamino)-2-oxoethyl]-[2-(4-cyanoanilino)-2-oxoethyl]-ethylazanium
CID 8796507
2-(4-cyanophenyl)-N-heptan-2-ylacetamide
CID 62404717
4-cyano-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475425
2-[[2-(4-cyanophenyl)acetyl]amino]-N-propylpropanamide
CID 62404547
ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906695
2-[[2-(4-cyanophenyl)acetyl]amino]-N,N-diethylpropanamide
CID 115599662
2-(4-cyanophenyl)-N-(1-hydroxybutan-2-yl)acetamide
CID 103944313

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8792659) is (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[NH+](CC(=O)NC(C)C)Cc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is KWBJXQQOYMULNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O/c1-4-18(11-15(19)17-12(2)3)10-14-7-5-13(9-16)6-8-14/h5-8,12H,4,10-11H2,1-3H3,(H,17,19)/p+1.
What are the key properties of (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
(4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 260.36 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8792659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).