6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine

C22H35N3O — CID 172873735

IUPAC6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESCCCCCCCCCCc1ccc2nc(NCC3CCNC3)oc2c1
InChIInChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-12-20-21(15-18)26-22(25-20)24-17-19-13-14-23-16-19/h11-12,15,19,23H,2-10,13-14,16-17H2,1H3,(H,24,25)
InChIKeyHZXIZNJXULSKCI-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.53
Rot. Bonds12

About 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine

6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 172873735) has the molecular formula C22H35N3O and a molecular weight of 357.54 g/mol. Its IUPAC name is 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID172873735
Molecular FormulaC22H35N3O
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESCCCCCCCCCCc1ccc2nc(NCC3CCNC3)oc2c1
InChIInChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-12-20-21(15-18)26-22(25-20)24-17-19-13-14-23-16-19/h11-12,15,19,23H,2-10,13-14,16-17H2,1H3,(H,24,25)
InChIKeyHZXIZNJXULSKCI-UHFFFAOYSA-N
XLogP5.53
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine (CID 172873735) is 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine is CCCCCCCCCCc1ccc2nc(NCC3CCNC3)oc2c1.
What is the InChIKey of 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is HZXIZNJXULSKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O/c1-2-3-4-5-6-7-8-9-10-18-11-12-20-21(15-18)26-22(25-20)24-17-19-13-14-23-16-19/h11-12,15,19,23H,2-10,13-14,16-17H2,1H3,(H,24,25).
What are the key properties of 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine?
6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 357.54 g/mol, XLogP of 5.53, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 172873735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).