N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide

C16H23N3O2 — CID 63326617

IUPACN-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
SMILESCc1ccc(OCC(=O)NCCC#N)c(CNC(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12(2)19-10-14-9-13(3)5-6-15(14)21-11-16(20)18-8-4-7-17/h5-6,9,12,19H,4,8,10-11H2,1-3H3,(H,18,20)
InChIKeyNKYLERIFXXBUQF-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.90
Rot. Bonds8

About N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide

N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide (PubChem CID 63326617) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
PubChem CID63326617
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
SMILESCc1ccc(OCC(=O)NCCC#N)c(CNC(C)C)c1
InChIInChI=1S/C16H23N3O2/c1-12(2)19-10-14-9-13(3)5-6-15(14)21-11-16(20)18-8-4-7-17/h5-6,9,12,19H,4,8,10-11H2,1-3H3,(H,18,20)
InChIKeyNKYLERIFXXBUQF-UHFFFAOYSA-N
XLogP1.90
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-tert-butyl-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326538
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-N-(2-cyanoethyl)acetamide
CID 78946994
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 115954541
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
CID 60882577
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400
N-(2-cyanoethyl)-2-[2-(ethylaminomethyl)phenoxy]acetamide
CID 60881968

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide (CID 63326617) is N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide is Cc1ccc(OCC(=O)NCCC#N)c(CNC(C)C)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide?
The InChIKey is NKYLERIFXXBUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)19-10-14-9-13(3)5-6-15(14)21-11-16(20)18-8-4-7-17/h5-6,9,12,19H,4,8,10-11H2,1-3H3,(H,18,20).
What are the key properties of N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide?
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide has a molecular weight of 289.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide is sourced from PubChem (CID 63326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).