N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine

C25H27N3O3 — CID 91049674

IUPACN-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
SMILESc1ccc2oc(Oc3ccc(OCCN(CCCn4cccc4)C4CC4)cc3)nc2c1
InChIInChI=1S/C25H27N3O3/c1-2-7-24-23(6-1)26-25(31-24)30-22-12-10-21(11-13-22)29-19-18-28(20-8-9-20)17-5-16-27-14-3-4-15-27/h1-4,6-7,10-15,20H,5,8-9,16-19H2
InChIKeySRTOREMAGJCTNH-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.36
Rot. Bonds11

About N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine

N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine (PubChem CID 91049674) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
PubChem CID91049674
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine
SMILESc1ccc2oc(Oc3ccc(OCCN(CCCn4cccc4)C4CC4)cc3)nc2c1
InChIInChI=1S/C25H27N3O3/c1-2-7-24-23(6-1)26-25(31-24)30-22-12-10-21(11-13-22)29-19-18-28(20-8-9-20)17-5-16-27-14-3-4-15-27/h1-4,6-7,10-15,20H,5,8-9,16-19H2
InChIKeySRTOREMAGJCTNH-UHFFFAOYSA-N
XLogP5.36
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclobutylamino]propanoic acid
CID 91530631
ethyl 6-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]hexanoate
CID 90861130
1-[3-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl-cyclopropylamino]propyl]-3-phenylurea
CID 91571170
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-1,3-benzoxazole
CID 155662899
2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-N-(cyclohexylmethyl)ethanamine
CID 67302482
1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidine-4-carboxamide
CID 91253088
4-[4-(1,3-benzoxazol-2-yloxy)phenoxy]-2-cyclopropylbutan-1-amine
CID 91530142
1-[1-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]pyrrolidine-2-thione
CID 91454785
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
4-[4-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]piperazine-1-carbonyl]benzoic acid
CID 90958847
N-[1-[4-(1,3-benzoxazol-2-yloxy)phenyl]pentan-3-yl]-N-methylcyclopropanamine
CID 69274191
2-[4-(2-piperidin-1-ylethyl)phenoxy]-1,3-benzoxazole
CID 11393104

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine?
The IUPAC name of N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine (CID 91049674) is N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine.
What is the SMILES notation for N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine?
The canonical SMILES for N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine is c1ccc2oc(Oc3ccc(OCCN(CCCn4cccc4)C4CC4)cc3)nc2c1.
What is the InChIKey of N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine?
The InChIKey is SRTOREMAGJCTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-2-7-24-23(6-1)26-25(31-24)30-22-12-10-21(11-13-22)29-19-18-28(20-8-9-20)17-5-16-27-14-3-4-15-27/h1-4,6-7,10-15,20H,5,8-9,16-19H2.
What are the key properties of N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine?
N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine has a molecular weight of 417.51 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzoxazol-2-yloxy)phenoxy]ethyl]-N-(3-pyrrol-1-ylpropyl)cyclopropanamine is sourced from PubChem (CID 91049674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).