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

C31H49N5O3 — CID 45137912

IUPACN'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCCN(C)C)cc3o2)cc1
InChIInChI=1S/C31H49N5O3/c1-33(2)17-7-19-35(5)21-9-23-37-27-13-11-26(12-14-27)31-32-29-16-15-28(25-30(29)39-31)38-24-10-22-36(6)20-8-18-34(3)4/h11-16,25H,7-10,17-24H2,1-6H3
InChIKeyPTRIAWCQSFEARF-UHFFFAOYSA-N
MW539.77 g/mol
LogP4.80
Rot. Bonds19

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

N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 45137912) has the molecular formula C31H49N5O3 and a molecular weight of 539.77 g/mol. Its IUPAC name is N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
PubChem CID45137912
Molecular FormulaC31H49N5O3
Molecular Weight539.77 g/mol
Exact Mass539.38
IUPAC NameN'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine
SMILESCN(C)CCCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCCN(C)C)cc3o2)cc1
InChIInChI=1S/C31H49N5O3/c1-33(2)17-7-19-35(5)21-9-23-37-27-13-11-26(12-14-27)31-32-29-16-15-28(25-30(29)39-31)38-24-10-22-36(6)20-8-18-34(3)4/h11-16,25H,7-10,17-24H2,1-6H3
InChIKeyPTRIAWCQSFEARF-UHFFFAOYSA-N
XLogP4.80
TPSA57.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.77
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 45137912) is N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]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-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is CN(C)CCCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCCN(C)C)cc3o2)cc1.
What is the InChIKey of N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
The InChIKey is PTRIAWCQSFEARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O3/c1-33(2)17-7-19-35(5)21-9-23-37-27-13-11-26(12-14-27)31-32-29-16-15-28(25-30(29)39-31)38-24-10-22-36(6)20-8-18-34(3)4/h11-16,25H,7-10,17-24H2,1-6H3.
What are the key properties of N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine?
N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 539.77 g/mol, XLogP of 4.80, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[4-[6-[3-[3-(dimethylamino)propyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 45137912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).