3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide

C18H18N2O3 — CID 58655007

IUPAC3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
SMILESC#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCC#C
InChIInChI=1S/C18H18N2O3/c1-4-10-22-16-8-6-15(12-17(16)23-11-5-2)7-9-18(21)20-14(3)13-19/h1-2,6,8,12,14H,7,9-11H2,3H3,(H,20,21)
InChIKeyDRRPALQFFMYRLS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.67
Rot. Bonds8

About 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide

3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide (PubChem CID 58655007) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide.

Molecular Properties

Compound Name3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
PubChem CID58655007
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide
SMILESC#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCC#C
InChIInChI=1S/C18H18N2O3/c1-4-10-22-16-8-6-15(12-17(16)23-11-5-2)7-9-18(21)20-14(3)13-19/h1-2,6,8,12,14H,7,9-11H2,3H3,(H,20,21)
InChIKeyDRRPALQFFMYRLS-UHFFFAOYSA-N
XLogP1.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanoethyl)-3-[3-(2-fluoroethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 58655010
N-(1-cyanoethyl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]propanamide
CID 58655050
N-(1-cyanoethyl)-3-[3-ethoxy-4-(2-fluoroethoxy)phenyl]propanamide
CID 58655009
N-(cyanomethyl)-3-[3-(fluoromethoxy)-4-prop-2-ynoxyphenyl]propanamide
CID 142980593
N-(cyanomethyl)-3-(3-ethoxy-4-prop-2-ynoxyphenyl)propanamide
CID 142980584
methane;3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-methylpropanamide
CID 143079492
3-(3,4-diethoxyphenyl)-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]propanamide
CID 30389269
3-(3-methylsulfanyl-4-prop-2-ynoxyphenyl)propanoic acid
CID 71413686
N-[(4-chloro-3-methylphenyl)methyl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)propanamide
CID 58655122
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043
N-[(4-chlorophenyl)-cyanomethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 23103259

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide?
The IUPAC name of 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide (CID 58655007) is 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide.
What is the SMILES notation for 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide?
The canonical SMILES for 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide is C#CCOc1ccc(CCC(=O)NC(C)C#N)cc1OCC#C.
What is the InChIKey of 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide?
The InChIKey is DRRPALQFFMYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-4-10-22-16-8-6-15(12-17(16)23-11-5-2)7-9-18(21)20-14(3)13-19/h1-2,6,8,12,14H,7,9-11H2,3H3,(H,20,21).
What are the key properties of 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide?
3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide has a molecular weight of 310.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(prop-2-ynoxy)phenyl]-N-(1-cyanoethyl)propanamide is sourced from PubChem (CID 58655007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).