N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride

C27H37ClN2O3 — CID 14146352

IUPACN-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccc(OC)cc3o2)cc1.Cl
InChIInChI=1S/C27H36N2O3.ClH/c1-4-6-17-29(18-7-5-2)19-8-20-31-23-12-9-22(10-13-23)11-16-27-28-25-15-14-24(30-3)21-26(25)32-27;/h9-16,21H,4-8,17-20H2,1-3H3;1H/b16-11+;
InChIKeyPYMFLXCJGYECAJ-YFMOEUEHSA-N
MW473.06 g/mol
LogP7.10
Rot. Bonds14

About N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride

N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride (PubChem CID 14146352) has the molecular formula C27H37ClN2O3 and a molecular weight of 473.06 g/mol. Its IUPAC name is N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride
PubChem CID14146352
Molecular FormulaC27H37ClN2O3
Molecular Weight473.06 g/mol
Exact Mass472.25
IUPAC NameN-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride
SMILESCCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccc(OC)cc3o2)cc1.Cl
InChIInChI=1S/C27H36N2O3.ClH/c1-4-6-17-29(18-7-5-2)19-8-20-31-23-12-9-22(10-13-23)11-16-27-28-25-15-14-24(30-3)21-26(25)32-27;/h9-16,21H,4-8,17-20H2,1-3H3;1H/b16-11+;
InChIKeyPYMFLXCJGYECAJ-YFMOEUEHSA-N
XLogP7.10
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.06
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Adamantylidenemethyl)-1,3-benzoxazol-6-ol
CID 22733402
2-(4-Hydroxyphenyl)benzo[d]oxazol-6-ol
CID 135471161
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
2-(3-Fluoro-4-hydroxy-phenyl)-benzooxazol-6-ol
CID 135528621
Sulfamic acid 2-adamantan-2-ylidenemethyl-benzooxazol-6-yl ester
CID 9820272
Nocarbenzoxazole G
CID 137133304
2-Methyl-1,3-benzoxazol-6-ol
CID 676504
6-Methoxy-2-methylbenzoxazole
CID 90329
2-(4-Methoxyphenyl)benzo[d]oxazole
CID 483837
5-ethyl-3-[(4-methoxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454414
5-ethyl-3-[(4-hydroxy-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
CID 454415
2-Naphthalen-1-yl-benzooxazol-6-ol
CID 10244394

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride?
The IUPAC name of N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride (CID 14146352) is N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride is CCCCN(CCCC)CCCOc1ccc(/C=C/c2nc3ccc(OC)cc3o2)cc1.Cl.
What is the InChIKey of N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride?
The InChIKey is PYMFLXCJGYECAJ-YFMOEUEHSA-N. The full InChI is InChI=1S/C27H36N2O3.ClH/c1-4-6-17-29(18-7-5-2)19-8-20-31-23-12-9-22(10-13-23)11-16-27-28-25-15-14-24(30-3)21-26(25)32-27;/h9-16,21H,4-8,17-20H2,1-3H3;1H/b16-11+;.
What are the key properties of N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride?
N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride has a molecular weight of 473.06 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[3-[4-[(E)-2-(6-methoxy-1,3-benzoxazol-2-yl)ethenyl]phenoxy]propyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 14146352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).