3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane

C24H30N2O2S — CID 153391654

IUPAC3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane
SMILESC=CC.Oc1cccc(Nc2ccc(OCc3ccccn3)cc2C2CC2)c1.S.[H][H]
InChIInChI=1S/C21H20N2O2.C3H6.H2S.H2/c24-18-6-3-5-16(12-18)23-21-10-9-19(13-20(21)15-7-8-15)25-14-17-4-1-2-11-22-17;1-3-2;;/h1-6,9-13,15,23-24H,7-8,14H2;3H,1H2,2H3;1H2;1H
InChIKeyVTOSKQFIIRWHLL-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.54
Rot. Bonds6

About 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane

3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane (PubChem CID 153391654) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane.

Molecular Properties

Compound Name3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane
PubChem CID153391654
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane
SMILESC=CC.Oc1cccc(Nc2ccc(OCc3ccccn3)cc2C2CC2)c1.S.[H][H]
InChIInChI=1S/C21H20N2O2.C3H6.H2S.H2/c24-18-6-3-5-16(12-18)23-21-10-9-19(13-20(21)15-7-8-15)25-14-17-4-1-2-11-22-17;1-3-2;;/h1-6,9-13,15,23-24H,7-8,14H2;3H,1H2,2H3;1H2;1H
InChIKeyVTOSKQFIIRWHLL-UHFFFAOYSA-N
XLogP6.54
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-N-[3-[2-(3-methylbut-2-enyl)tetrazol-5-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
CID 146295896
2-cyclopropyl-N-[3-[5-(3-methylbutyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-(pyridin-2-ylmethoxy)aniline
CID 146301557
N-[3-[5-(2-cyclohexylethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-cyclopropyl-4-(pyridin-2-ylmethoxy)aniline
CID 146295965
2-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]-N-(3-methylbutyl)benzamide
CID 146295816
1-[3-[2-methyl-4-(pyridin-2-ylmethoxy)anilino]phenyl]-2-(oxetan-3-yl)ethanone
CID 158035478
N-[3-(pyridin-2-ylmethoxy)phenyl]piperidine-2-carboxamide
CID 119846086
N-(2-cyclopentylethyl)-3-[2-cyclopropyl-4-(pyridin-4-ylmethoxy)anilino]benzamide
CID 146295815
4-cyclopentyl-1-[3-[4-(pyridin-2-ylmethoxy)anilino]phenyl]butan-1-one
CID 158534740
(NZ)-N-[[3-(pyridin-2-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 29021936
2-cyclohexyl-N-[3-(pyridin-2-ylmethoxy)phenyl]acetamide
CID 38671683
3-(2-pyridin-2-ylethylamino)phenol
CID 15597531
N-[6-(pyridin-2-ylmethoxy)naphthalen-2-yl]acetamide
CID 23356926

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane?
The IUPAC name of 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane (CID 153391654) is 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane.
What is the SMILES notation for 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane?
The canonical SMILES for 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane is C=CC.Oc1cccc(Nc2ccc(OCc3ccccn3)cc2C2CC2)c1.S.[H][H].
What is the InChIKey of 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane?
The InChIKey is VTOSKQFIIRWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C3H6.H2S.H2/c24-18-6-3-5-16(12-18)23-21-10-9-19(13-20(21)15-7-8-15)25-14-17-4-1-2-11-22-17;1-3-2;;/h1-6,9-13,15,23-24H,7-8,14H2;3H,1H2,2H3;1H2;1H.
What are the key properties of 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane?
3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane has a molecular weight of 410.58 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopropyl-4-(pyridin-2-ylmethoxy)anilino]phenol;molecular hydrogen;prop-1-ene;sulfane is sourced from PubChem (CID 153391654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).