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

C29H45N5O3 — CID 45137750

IUPACN'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCN(C)C)cc3o2)cc1
InChIInChI=1S/C29H45N5O3/c1-31(2)17-19-33(5)15-7-21-35-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)37-29)36-22-8-16-34(6)20-18-32(3)4/h9-14,23H,7-8,15-22H2,1-6H3
InChIKeyYUNCYHZBORLEBP-UHFFFAOYSA-N
MW511.71 g/mol
LogP4.02
Rot. Bonds17

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

N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine (PubChem CID 45137750) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
PubChem CID45137750
Molecular FormulaC29H45N5O3
Molecular Weight511.71 g/mol
Exact Mass511.35
IUPAC NameN'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine
SMILESCN(C)CCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCN(C)C)cc3o2)cc1
InChIInChI=1S/C29H45N5O3/c1-31(2)17-19-33(5)15-7-21-35-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)37-29)36-22-8-16-34(6)20-18-32(3)4/h9-14,23H,7-8,15-22H2,1-6H3
InChIKeyYUNCYHZBORLEBP-UHFFFAOYSA-N
XLogP4.02
TPSA57.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.71
LogP ≤ 54.02
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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Related Compounds

4-(6-butoxy-1,3-benzoxazol-2-yl)aniline
CID 129018379
3-[4-[6-(4-chlorophenoxy)-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 72946731
1-[3-[4-[6-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N-dimethylpyrrolidin-3-amine
CID 70897183
4-[6-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N-methylaniline
CID 144970941
3-[4-[6-[(6-chloro-3-pyridinyl)oxy]-1,3-benzoxazol-2-yl]phenoxy]-N,N-diethylpropan-1-amine
CID 142715827
3-[(2-phenyl-1,3-benzoxazol-6-yl)oxy]propan-1-ol
CID 117098273
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
3-[[2-[4-[3-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl-methylamino]propoxy]phenyl]-1-benzofuran-6-yl]oxy]-N,N-dimethylpropan-1-amine
CID 70897010
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-[4-[6-[3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propan-1-amine
CID 45256469
ethyl 6-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyhexanoate
CID 11743593
6-[4-[6-[(2S)-2-methylbutoxy]-1,3-benzoxazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 100970143

Frequently Asked Questions

What is the IUPAC name of N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine?
The IUPAC name of N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine (CID 45137750) is N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine.
What is the SMILES notation for N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine?
The canonical SMILES for N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine is CN(C)CCN(C)CCCOc1ccc(-c2nc3ccc(OCCCN(C)CCN(C)C)cc3o2)cc1.
What is the InChIKey of N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine?
The InChIKey is YUNCYHZBORLEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-31(2)17-19-33(5)15-7-21-35-25-11-9-24(10-12-25)29-30-27-14-13-26(23-28(27)37-29)36-22-8-16-34(6)20-18-32(3)4/h9-14,23H,7-8,15-22H2,1-6H3.
What are the key properties of N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine?
N'-[3-[4-[6-[3-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine has a molecular weight of 511.71 g/mol, XLogP of 4.02, 17 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-[2-(dimethylamino)ethyl-methylamino]propoxy]-1,3-benzoxazol-2-yl]phenoxy]propyl]-N,N,N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 45137750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).