N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide

C16H23N3O2 — CID 60927655

IUPACN-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-13(2)18-10-8-16(20)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-7,12-13,18H,3-4,8,10-11H2,1-2H3,(H,19,20)
InChIKeyRPTQNQUPUDMRIA-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.70
Rot. Bonds9

About N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide

N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide (PubChem CID 60927655) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
PubChem CID60927655
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
SMILESCC(C)NCCC(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H23N3O2/c1-13(2)18-10-8-16(20)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-7,12-13,18H,3-4,8,10-11H2,1-2H3,(H,19,20)
InChIKeyRPTQNQUPUDMRIA-UHFFFAOYSA-N
XLogP2.70
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.70
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

4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-[3-[4-(propan-2-ylamino)butanoylamino]phenoxy]acetic acid
CID 63771165
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]-N-methylbenzamide
CID 55879730
4-(propan-2-ylamino)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 60850049
N-(3-hexoxyphenyl)-2-(propan-2-ylamino)acetamide
CID 54817631
N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
2-amino-N-[3-(3-cyanopropoxy)phenyl]hexanamide
CID 60927656

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide (CID 60927655) is N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide is CC(C)NCCC(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide?
The InChIKey is RPTQNQUPUDMRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-13(2)18-10-8-16(20)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-7,12-13,18H,3-4,8,10-11H2,1-2H3,(H,19,20).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide?
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide has a molecular weight of 289.38 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide is sourced from PubChem (CID 60927655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).