1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol

C18H22N4O5 — CID 46016304

IUPAC1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C18H22N4O5/c1-4-9-26-11-15(23)10-19-16(12(2)3)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h1,5-8,12,15-16,19,23H,9-11H2,2-3H3
InChIKeyJVYQVTSRXFVXAE-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.94
Rot. Bonds10

About 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol

1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 46016304) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID46016304
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C
InChIInChI=1S/C18H22N4O5/c1-4-9-26-11-15(23)10-19-16(12(2)3)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h1,5-8,12,15-16,19,23H,9-11H2,2-3H3
InChIKeyJVYQVTSRXFVXAE-UHFFFAOYSA-N
XLogP1.94
TPSA123.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93184035
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 24714582
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 93184048
1-[[1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46015564
3,3-dimethyl-N-[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]butanamide
CID 98926582
(1S,2R)-1-amino-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 104965415
1-ethoxy-3-[[2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]propan-2-ol
CID 42839107
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
2-methoxy-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 81078655
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
(2S)-1-[[(1S)-2-methyl-1-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-phenylmethoxypropan-2-ol
CID 93184089

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 46016304) is 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CNC(c1nc(-c2ccc([N+](=O)[O-])cc2)no1)C(C)C.
What is the InChIKey of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is JVYQVTSRXFVXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-4-9-26-11-15(23)10-19-16(12(2)3)18-20-17(21-27-18)13-5-7-14(8-6-13)22(24)25/h1,5-8,12,15-16,19,23H,9-11H2,2-3H3.
What are the key properties of 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol?
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 374.40 g/mol, XLogP of 1.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 46016304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).