6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine

C21H33N3O — CID 169298595

IUPAC6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCCCCCCCCCCc1ccc2nc(N[C@@H]3CCNC3)oc2c1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-12-19-20(15-17)25-21(24-19)23-18-13-14-22-16-18/h11-12,15,18,22H,2-10,13-14,16H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyDWYHWUIBROHSHL-GOSISDBHSA-N
MW343.51 g/mol
LogP5.28
Rot. Bonds11

About 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine

6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 169298595) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID169298595
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCCCCCCCCCCc1ccc2nc(N[C@@H]3CCNC3)oc2c1
InChIInChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-12-19-20(15-17)25-21(24-19)23-18-13-14-22-16-18/h11-12,15,18,22H,2-10,13-14,16H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyDWYHWUIBROHSHL-GOSISDBHSA-N
XLogP5.28
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.28
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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Related Compounds

6-decyl-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 172873735
N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 62381342
2-methyl-6-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
CID 116925486
4-decyl-N-[(3S)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 162755757
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
N-cyclopropyl-6-fluoro-1,3-benzoxazol-2-amine
CID 171996610
(5-butyl-1,3-benzoxazol-2-yl)hydrazine
CID 82230351
N'-(2-aminoethyl)-N'-(6-decyl-1,3-benzoxazol-2-yl)ethane-1,2-diamine
CID 169298705
2-methyl-6-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 116925708
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
CID 96672948
6-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 46882226
[2-[3-(3-pentylphenoxy)azetidin-1-yl]-1,3-benzoxazol-6-yl]methanol
CID 125495214

Frequently Asked Questions

What is the IUPAC name of 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine (CID 169298595) is 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is CCCCCCCCCCc1ccc2nc(N[C@@H]3CCNC3)oc2c1.
What is the InChIKey of 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is DWYHWUIBROHSHL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H33N3O/c1-2-3-4-5-6-7-8-9-10-17-11-12-19-20(15-17)25-21(24-19)23-18-13-14-22-16-18/h11-12,15,18,22H,2-10,13-14,16H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine?
6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 343.51 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-N-[(3R)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 169298595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).