N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide

C27H32N2O3 — CID 145060834

IUPACN-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide
SMILESC=C/C=C(\OC)c1ccc(C(=O)N(Cc2ccccc2OCCCCC#N)C(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-5-11-25(31-4)22-14-16-23(17-15-22)27(30)29(21(2)3)20-24-12-7-8-13-26(24)32-19-10-6-9-18-28/h5,7-8,11-17,21H,1,6,9-10,19-20H2,2-4H3/b25-11-
InChIKeyAPXOHQWRYGFNER-GATIEOLUSA-N
MW432.56 g/mol
LogP5.98
Rot. Bonds12

About N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide

N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide (PubChem CID 145060834) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide
PubChem CID145060834
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC NameN-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide
SMILESC=C/C=C(\OC)c1ccc(C(=O)N(Cc2ccccc2OCCCCC#N)C(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-5-11-25(31-4)22-14-16-23(17-15-22)27(30)29(21(2)3)20-24-12-7-8-13-26(24)32-19-10-6-9-18-28/h5,7-8,11-17,21H,1,6,9-10,19-20H2,2-4H3/b25-11-
InChIKeyAPXOHQWRYGFNER-GATIEOLUSA-N
XLogP5.98
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide (CID 145060834) is N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide is C=C/C=C(\OC)c1ccc(C(=O)N(Cc2ccccc2OCCCCC#N)C(C)C)cc1.
What is the InChIKey of N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide?
The InChIKey is APXOHQWRYGFNER-GATIEOLUSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-5-11-25(31-4)22-14-16-23(17-15-22)27(30)29(21(2)3)20-24-12-7-8-13-26(24)32-19-10-6-9-18-28/h5,7-8,11-17,21H,1,6,9-10,19-20H2,2-4H3/b25-11-.
What are the key properties of N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide?
N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide has a molecular weight of 432.56 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-cyanobutoxy)phenyl]methyl]-4-[(1Z)-1-methoxybuta-1,3-dienyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 145060834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).