N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine

C27H40N4O3 — CID 45137910

IUPACN'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(OCCCN(C)CCCN(C)C)cc3)oc2c1
InChIInChI=1S/C27H40N4O3/c1-29(2)15-6-17-31(5)18-8-20-32-23-11-9-22(10-12-23)27-28-25-14-13-24(21-26(25)34-27)33-19-7-16-30(3)4/h9-14,21H,6-8,15-20H2,1-5H3
InChIKeyMDBVXDKBQVRJAF-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.48
Rot. Bonds15

About N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 45137910) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID45137910
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC NameN'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCOc1ccc2nc(-c3ccc(OCCCN(C)CCCN(C)C)cc3)oc2c1
InChIInChI=1S/C27H40N4O3/c1-29(2)15-6-17-31(5)18-8-20-32-23-11-9-22(10-12-23)27-28-25-14-13-24(21-26(25)34-27)33-19-7-16-30(3)4/h9-14,21H,6-8,15-20H2,1-5H3
InChIKeyMDBVXDKBQVRJAF-UHFFFAOYSA-N
XLogP4.48
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 45137910) is N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCOc1ccc2nc(-c3ccc(OCCCN(C)CCCN(C)C)cc3)oc2c1.
What is the InChIKey of N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is MDBVXDKBQVRJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-29(2)15-6-17-31(5)18-8-20-32-23-11-9-22(10-12-23)27-28-25-14-13-24(21-26(25)34-27)33-19-7-16-30(3)4/h9-14,21H,6-8,15-20H2,1-5H3.
What are the key properties of N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 468.64 g/mol, XLogP of 4.48, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[6-[3-(dimethylamino)propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 45137910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).