(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine

C25H36N4O2S — CID 142286566

IUPAC(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine
SMILESCOC(NCc1ccc(SC)cc1)c1ccc2c(c1)OCCN2/C(=C/NC(C)(C)C)CN
InChIInChI=1S/C25H36N4O2S/c1-25(2,3)28-17-20(15-26)29-12-13-31-23-14-19(8-11-22(23)29)24(30-4)27-16-18-6-9-21(32-5)10-7-18/h6-11,14,17,24,27-28H,12-13,15-16,26H2,1-5H3/b20-17+
InChIKeyJZZCAKLSAYFEIW-LVZFUZTISA-N
MW456.66 g/mol
LogP4.23
Rot. Bonds9

About (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine

(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine (PubChem CID 142286566) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine
PubChem CID142286566
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine
SMILESCOC(NCc1ccc(SC)cc1)c1ccc2c(c1)OCCN2/C(=C/NC(C)(C)C)CN
InChIInChI=1S/C25H36N4O2S/c1-25(2,3)28-17-20(15-26)29-12-13-31-23-14-19(8-11-22(23)29)24(30-4)27-16-18-6-9-21(32-5)10-7-18/h6-11,14,17,24,27-28H,12-13,15-16,26H2,1-5H3/b20-17+
InChIKeyJZZCAKLSAYFEIW-LVZFUZTISA-N
XLogP4.23
TPSA71.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
4-[[[methoxy-[4-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methyl]amino]methyl]benzenethiol
CID 142286525
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134254100
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332
(2R)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781284
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28560327
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
tert-butyl 7-(1-ethoxy-5-methyl-1-oxohexan-3-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 54328901
1-[7-(aminomethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-ethylbutan-1-one
CID 82339400

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine?
The IUPAC name of (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine (CID 142286566) is (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine?
The canonical SMILES for (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine is COC(NCc1ccc(SC)cc1)c1ccc2c(c1)OCCN2/C(=C/NC(C)(C)C)CN.
What is the InChIKey of (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine?
The InChIKey is JZZCAKLSAYFEIW-LVZFUZTISA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-25(2,3)28-17-20(15-26)29-12-13-31-23-14-19(8-11-22(23)29)24(30-4)27-16-18-6-9-21(32-5)10-7-18/h6-11,14,17,24,27-28H,12-13,15-16,26H2,1-5H3/b20-17+.
What are the key properties of (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine?
(E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine has a molecular weight of 456.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-2-[7-[methoxy-[(4-methylsulfanylphenyl)methylamino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-1-ene-1,3-diamine is sourced from PubChem (CID 142286566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).