2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide

C14H19N3O2 — CID 81420709

IUPAC2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(N)c1C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C14H19N3O2/c1-10(2)17(9-5-8-15)14(18)13-11(16)6-4-7-12(13)19-3/h4,6-7,10H,5,9,16H2,1-3H3
InChIKeyYCGSIENNDLGXOY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.04
Rot. Bonds5

About 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide

2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide (PubChem CID 81420709) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide
PubChem CID81420709
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide
SMILESCOc1cccc(N)c1C(=O)N(CCC#N)C(C)C
InChIInChI=1S/C14H19N3O2/c1-10(2)17(9-5-8-15)14(18)13-11(16)6-4-7-12(13)19-3/h4,6-7,10H,5,9,16H2,1-3H3
InChIKeyYCGSIENNDLGXOY-UHFFFAOYSA-N
XLogP2.04
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-cyanoethyl)-N-propan-2-ylbenzamide
CID 43575153
2-amino-6-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzamide
CID 81420291
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
N-(2-cyanoethyl)-4-hydroxy-N-propan-2-ylbenzamide
CID 54997018
2-amino-6-chloro-N-propan-2-yl-N-propylbenzamide
CID 63659127
2-amino-6-ethoxy-N-propan-2-yl-N-prop-2-enylbenzamide
CID 81420096
N-(3-cyanopropyl)-2,6-dimethoxybenzamide
CID 62666063
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414457
4-amino-N-(2-cyanoethyl)-1-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 65355273
N-(2-cyanopropyl)-2,6-dimethoxy-N-methylbenzamide
CID 54990731
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
CID 61116424
4-chloro-N-(2-cyanoethyl)-2-hydroxy-N-propan-2-ylbenzamide
CID 54997017

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide?
The IUPAC name of 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide (CID 81420709) is 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide?
The canonical SMILES for 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide is COc1cccc(N)c1C(=O)N(CCC#N)C(C)C.
What is the InChIKey of 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide?
The InChIKey is YCGSIENNDLGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(2)17(9-5-8-15)14(18)13-11(16)6-4-7-12(13)19-3/h4,6-7,10H,5,9,16H2,1-3H3.
What are the key properties of 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide?
2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide has a molecular weight of 261.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-cyanoethyl)-6-methoxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 81420709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).