N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride

C26H35ClN2O2 — CID 14146349

IUPACN-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccccc3o2)cc1.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-3-5-18-28(19-6-4-2)20-9-21-29-23-15-12-22(13-16-23)14-17-26-27-24-10-7-8-11-25(24)30-26;/h7-8,10-17H,3-6,9,18-21H2,1-2H3;1H/b17-14+;
InChIKeyNNKDESIPKDRKDX-KLSJZZFUSA-N
MW443.03 g/mol
LogP7.09
Rot. Bonds13

About N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride

N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride (PubChem CID 14146349) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride
PubChem CID14146349
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC NameN-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccccc3o2)cc1.Cl
InChIInChI=1S/C26H34N2O2.ClH/c1-3-5-18-28(19-6-4-2)20-9-21-29-23-15-12-22(13-16-23)14-17-26-27-24-10-7-8-11-25(24)30-26;/h7-8,10-17H,3-6,9,18-21H2,1-2H3;1H/b17-14+;
InChIKeyNNKDESIPKDRKDX-KLSJZZFUSA-N
XLogP7.09
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride?
The IUPAC name of N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride (CID 14146349) is N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccccc3o2)cc1.Cl.
What is the InChIKey of N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride?
The InChIKey is NNKDESIPKDRKDX-KLSJZZFUSA-N. The full InChI is InChI=1S/C26H34N2O2.ClH/c1-3-5-18-28(19-6-4-2)20-9-21-29-23-15-12-22(13-16-23)14-17-26-27-24-10-7-8-11-25(24)30-26;/h7-8,10-17H,3-6,9,18-21H2,1-2H3;1H/b17-14+;.
What are the key properties of N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride?
N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]-N-butylbutan-1-amine;hydrochloride is sourced from PubChem (CID 14146349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).