N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine

C18H17N3O3 — CID 25340888

IUPACN-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(-c2nnc([C@H](C)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)18-21-20-17(24-18)12(2)19-14-7-8-15-16(9-14)23-10-22-15/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyQMEDABHFBYYKQN-LBPRGKRZSA-N
MW323.35 g/mol
LogP3.95
Rot. Bonds4

About N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine

N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine (PubChem CID 25340888) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
PubChem CID25340888
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine
SMILESCc1ccc(-c2nnc([C@H](C)Nc3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)18-21-20-17(24-18)12(2)19-14-7-8-15-16(9-14)23-10-22-15/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyQMEDABHFBYYKQN-LBPRGKRZSA-N
XLogP3.95
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070639
4-methyl-N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(trifluoromethyl)aniline
CID 97070640
4-chloro-3-fluoro-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 99583468
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-4-piperidin-1-ylaniline
CID 25339430
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
4-ethoxy-N-[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 25357173
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
CID 32968497
2-[2-methoxy-5-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenoxy]acetamide
CID 60542358
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
4-chloro-N-[4-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylamino]phenyl]benzamide
CID 60582852

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine (CID 25340888) is N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine is Cc1ccc(-c2nnc([C@H](C)Nc3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is QMEDABHFBYYKQN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-3-5-13(6-4-11)18-21-20-17(24-18)12(2)19-14-7-8-15-16(9-14)23-10-22-15/h3-9,12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine?
N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 323.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 25340888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).