(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane

C27H35F3N4O2 — CID 145478515

IUPAC(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane
SMILESCC.[H]/N=C/C(=C(/OC1CCc2c(F)ccc(F)c2C1)C(=O)Nc1cc(C)cc(F)c1)N(CC)CCN
InChIInChI=1S/C25H29F3N4O2.C2H6/c1-3-32(9-8-29)23(14-30)24(25(33)31-17-11-15(2)10-16(26)12-17)34-18-4-5-19-20(13-18)22(28)7-6-21(19)27;1-2/h6-7,10-12,14,18,30H,3-5,8-9,13,29H2,1-2H3,(H,31,33);1-2H3/b24-23-,30-14+;
InChIKeyBUUFDKWBPDKFLO-MMJWGLPTSA-N
MW504.60 g/mol
LogP5.09
Rot. Bonds9

About (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane

(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane (PubChem CID 145478515) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane.

Molecular Properties

Compound Name(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane
PubChem CID145478515
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane
SMILESCC.[H]/N=C/C(=C(/OC1CCc2c(F)ccc(F)c2C1)C(=O)Nc1cc(C)cc(F)c1)N(CC)CCN
InChIInChI=1S/C25H29F3N4O2.C2H6/c1-3-32(9-8-29)23(14-30)24(25(33)31-17-11-15(2)10-16(26)12-17)34-18-4-5-19-20(13-18)22(28)7-6-21(19)27;1-2/h6-7,10-12,14,18,30H,3-5,8-9,13,29H2,1-2H3,(H,31,33);1-2H3/b24-23-,30-14+;
InChIKeyBUUFDKWBPDKFLO-MMJWGLPTSA-N
XLogP5.09
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane?
The IUPAC name of (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane (CID 145478515) is (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane.
What is the SMILES notation for (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane?
The canonical SMILES for (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane is CC.[H]/N=C/C(=C(/OC1CCc2c(F)ccc(F)c2C1)C(=O)Nc1cc(C)cc(F)c1)N(CC)CCN.
What is the InChIKey of (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane?
The InChIKey is BUUFDKWBPDKFLO-MMJWGLPTSA-N. The full InChI is InChI=1S/C25H29F3N4O2.C2H6/c1-3-32(9-8-29)23(14-30)24(25(33)31-17-11-15(2)10-16(26)12-17)34-18-4-5-19-20(13-18)22(28)7-6-21(19)27;1-2/h6-7,10-12,14,18,30H,3-5,8-9,13,29H2,1-2H3,(H,31,33);1-2H3/b24-23-,30-14+;.
What are the key properties of (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane?
(Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane has a molecular weight of 504.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-aminoethyl(ethyl)amino]-2-[(5,8-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-N-(3-fluoro-5-methylphenyl)-4-iminobut-2-enamide;ethane is sourced from PubChem (CID 145478515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).