3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide

C15H21N3O2 — CID 61116424

IUPAC3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC#N)CC(C)C)cc1N
InChIInChI=1S/C15H21N3O2/c1-11(2)10-18(8-4-7-16)15(19)12-5-6-14(20-3)13(17)9-12/h5-6,9,11H,4,8,10,17H2,1-3H3
InChIKeyXYQLEOSWXZQFMY-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.29
Rot. Bonds6

About 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide

3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide (PubChem CID 61116424) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
PubChem CID61116424
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC#N)CC(C)C)cc1N
InChIInChI=1S/C15H21N3O2/c1-11(2)10-18(8-4-7-16)15(19)12-5-6-14(20-3)13(17)9-12/h5-6,9,11H,4,8,10,17H2,1-3H3
InChIKeyXYQLEOSWXZQFMY-UHFFFAOYSA-N
XLogP2.29
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.29
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-4-methoxy-N-(2-methoxyethyl)-N-(2-methylpropyl)benzamide
CID 61105605
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methylpropyl)benzamide
CID 107074624
3-amino-4-methoxy-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 61109632
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
3-amino-N,N-diethyl-4-methoxybenzamide
CID 16770695
N-(2-cyanoethyl)-4-(dimethylamino)-N-(2-methylpropyl)benzamide
CID 60654474
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N-(2-cyanoethyl)-3-iodo-N-(2-methylpropyl)benzamide
CID 60654556
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
2-amino-6-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pyridine-4-carboxamide
CID 62162054
N-(2-cyanoethyl)-2-hydroxy-5-methoxy-N-(2-methylpropyl)benzamide
CID 60715659
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide (CID 61116424) is 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide is COc1ccc(C(=O)N(CCC#N)CC(C)C)cc1N.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide?
The InChIKey is XYQLEOSWXZQFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11(2)10-18(8-4-7-16)15(19)12-5-6-14(20-3)13(17)9-12/h5-6,9,11H,4,8,10,17H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide?
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide has a molecular weight of 275.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 61116424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).